CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188611_s0_p0 (2530599)

Formula C₅₁H₇₃N₇O₁₁

MW 960.18

InChIKey SEBLPVIREBEPGM-QSIDQICPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 69

Number_Rings 4

Number_Bonds 145

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 8.48

logP 9.0693

PSA 238.84

MR 259.725

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.9967

PM7_Total_Energy_ev -11802.67723

PM7_Electronic_Energy_ev -179280.0061

PM7_Dipole_Debye 6.34457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 802.44

PM7_COSMO_Volue_cubic_ang 1242.47

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.833069301491847

OPENEYE_Name [(~{S})-cyclohexyl-[(1~{S},2~{S})-2-[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-1-[[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]methyl]-3-phenyl-propoxy]carbonyloxy-methyl] (2~{S})-2-amino-3-methyl-butanoate

SMILES c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)OC(=O)OC(C4CCCCC4)OC(=O)C(C(C)C)N)NC(=O)C(C(C)(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccccc1)OC(=O)O[C@@H](C1CCCCC1)OC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)c1ccccn1

InChI 1/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/f/h54-57H

InChI_3D 1S/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/t38-,39-,40-,41+,42+,46-/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,36,37,38,39,1,24,2,3,25,26,4,5,8,9,27,28,12,10,11,6,7,13,40,41,42,47,15,16,14,29,17,48,49,45,43,44,18,19,20,46,21,22,23,50,51,53,52,54,56,57,55,58,59,60,61,62,63,64,66,67,69,65,68/E:(1,2)(3,4,5)(6,7,8)(13,14)(15,16)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;s24;s24;s25;s26;s27s28;;;;;;;;;;;s15;s16;;s18;s19;s20;s29;s30s31s45;s40;s42s48;s32s33s34s43;s35s36s37s44;d13s17;s45;s18s48;s19;s21s43;s22s44;s41s42s55;d18;d19;d20;d21;d22;d23;s20s46;s21s38;s22s39;s23s46;s23s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s53;s53;s54;s55;s56;s57;/rC:12.5739,.4682,0;11.7078,-.0318,0;12.5797,1.4682,0;;-.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;10.8387,.4734,0;11.7107,1.9733,0;4.1207,2.3682,0;3.2577,3.8733,0;.8675,.4975,0;-.8675,1.5027,0;2.3856,2.3732,0;10.8358,1.4785,0;4.1296,3.3733,0;.8675,1.5027,0;8.4532,1.1285,0;5.003,5.8707,0;10.5988,5.0863,0;8.8122,-1.2386,0;3.5034,6.0091,0;7.5988,5.0951,0;10.4064,9.2404,0;10.7465,8.3,0;9.4229,9.4217,0;10.0966,7.5331,0;8.773,8.6549,0;9.1065,7.7067,0;12.6018,6.0804,0;13.5988,5.0774,0;6.9455,-1.4652,0;6.5835,-.0981,0;8.3126,-1.1032,0;5.0119,8.8707,0;6.0089,7.8678,0;4.0089,7.8737,0;9.6738,-2.7412,0;2.0009,5.1475,0;9.3228,2.358,0;4.9971,3.8707,0;6.7292,3.8656,0;7.9506,.2639,0;5.006,6.8707,0;11.5988,5.0833,0;9.1014,5.9567,0;12.5988,5.0804,0;8.4583,2.8605,0;7.5937,3.3631,0;7.4481,-.6006,0;5.0089,7.8707,0;0,2.0104,0;11.5959,4.0833,0;7.9557,1.996,0;5.8676,5.3682,0;8.8152,-.2386,0;4.006,6.8737,0;5.8646,4.3682,0;9.4532,1.1255,0;4.1355,5.3733,0;10.0963,4.2217,0;7.9447,-1.7361,0;4.0009,5.1416,0;6.5988,5.0981,0;10.1014,5.9538,0;9.6767,-1.7412,0;2.5034,6.0121,0;8.1014,5.9597,0;8.0963,4.2276,0;13.0061,.2169,0;11.707,-.5318,0;13.0138,1.7163,0;0,-.5,0;-1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;10.4057,.2234,0;11.7136,2.4733,0;4.5523,2.1156,0;3.2577,4.3733,0;1.3001,.2469,0;-1.3012,1.7514,0;10.4093,9.7404,0;10.8991,9.3253,0;11.1803,8.5487,0;11.0664,7.9157,0;8.9914,9.6743,0;9.5971,9.8904,0;10.5289,7.2819,0;9.9251,7.0635,0;8.3378,8.4087,0;8.4542,9.0401,0;8.6136,7.6233,0;12.1018,6.0818,0;13.1018,6.0789,0;12.6032,6.5803,0;13.6003,5.5774,0;13.5973,4.5774,0;14.0988,5.0759,0;6.5132,-1.2139,0;7.3778,-1.7164,0;6.6942,-1.8974,0;6.3322,-.5303,0;6.8348,.3342,0;6.1512,.1532,0;8.5639,-.6709,0;8.0613,-1.5355,0;8.7449,-1.3545,0;4.5119,8.8722,0;5.5119,8.8692,0;5.0134,9.3707,0;6.0104,8.3678,0;6.0075,7.3678,0;6.5089,7.8663,0;4.0075,7.3737,0;4.0104,8.3737,0;3.5089,7.8751,0;10.1738,-2.7427,0;9.1738,-2.7397,0;9.6723,-3.2412,0;1.5686,5.3988,0;2.4332,4.8962,0;1.7496,4.7152,0;9.0715,1.9257,0;9.5741,2.7902,0;5.2459,3.437,0;4.7484,4.3045,0;6.9805,4.2979,0;6.4779,3.4333,0;7.5183,.5152,0;5.506,6.8692,0;11.6003,5.5833,0;9.0999,5.4567,0;12.5973,4.5804,0;8.7095,3.2928,0;7.3424,2.9308,0;11.1621,3.8346,0;12.0281,3.832,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;

Duplicates CHEMBL5188611_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.sdf

Formula	C₅₁H₇₃N₇O₁₁
MW	960.18
InChIKey	SEBLPVIREBEPGM-QSIDQICPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	69
Number_Rings	4
Number_Bonds	145
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	8.48
logP	9.0693
PSA	238.84
MR	259.725
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.9967
PM7_Total_Energy_ev	-11802.67723
PM7_Electronic_Energy_ev	-179280.0061
PM7_Dipole_Debye	6.34457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	802.44
PM7_COSMO_Volue_cubic_ang	1242.47
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.833069301491847
OPENEYE_Name	[(~{S})-cyclohexyl-[(1~{S},2~{S})-2-[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-1-[[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]methyl]-3-phenyl-propoxy]carbonyloxy-methyl] (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)OC(=O)OC(C4CCCCC4)OC(=O)C(C(C)C)N)NC(=O)C(C(C)(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccccc1)OC(=O)O[C@@H](C1CCCCC1)OC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)c1ccccn1
InChI	1/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/f/h54-57H
InChI_3D	1S/C51H73N7O11/c1-32(2)40(52)45(61)68-46(36-21-15-12-16-22-36)69-49(64)67-39(38(29-33-19-13-11-14-20-33)54-43(59)41(50(3,4)5)55-47(62)65-9)31-58(57-44(60)42(51(6,7)8)56-48(63)66-10)30-34-24-26-35(27-25-34)37-23-17-18-28-53-37/h11,13-14,17-20,23-28,32,36,38-42,46H,12,15-16,21-22,29-31,52H2,1-10H3,(H,54,59)(H,55,62)(H,56,63)(H,57,60)/t38-,39-,40-,41+,42+,46-/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,36,37,38,39,1,24,2,3,25,26,4,5,8,9,27,28,12,10,11,6,7,13,40,41,42,47,15,16,14,29,17,48,49,45,43,44,18,19,20,46,21,22,23,50,51,53,52,54,56,57,55,58,59,60,61,62,63,64,66,67,69,65,68/E:(1,2)(3,4,5)(6,7,8)(13,14)(15,16)(19,20)(21,22)(24,25)(26,27)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;s24;s24;s25;s26;s27s28;;;;;;;;;;;s15;s16;;s18;s19;s20;s29;s30s31s45;s40;s42s48;s32s33s34s43;s35s36s37s44;d13s17;s45;s18s48;s19;s21s43;s22s44;s41s42s55;d18;d19;d20;d21;d22;d23;s20s46;s21s38;s22s39;s23s46;s23s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s53;s53;s54;s55;s56;s57;/rC:12.5739,.4682,0;11.7078,-.0318,0;12.5797,1.4682,0;;-.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;10.8387,.4734,0;11.7107,1.9733,0;4.1207,2.3682,0;3.2577,3.8733,0;.8675,.4975,0;-.8675,1.5027,0;2.3856,2.3732,0;10.8358,1.4785,0;4.1296,3.3733,0;.8675,1.5027,0;8.4532,1.1285,0;5.003,5.8707,0;10.5988,5.0863,0;8.8122,-1.2386,0;3.5034,6.0091,0;7.5988,5.0951,0;10.4064,9.2404,0;10.7465,8.3,0;9.4229,9.4217,0;10.0966,7.5331,0;8.773,8.6549,0;9.1065,7.7067,0;12.6018,6.0804,0;13.5988,5.0774,0;6.9455,-1.4652,0;6.5835,-.0981,0;8.3126,-1.1032,0;5.0119,8.8707,0;6.0089,7.8678,0;4.0089,7.8737,0;9.6738,-2.7412,0;2.0009,5.1475,0;9.3228,2.358,0;4.9971,3.8707,0;6.7292,3.8656,0;7.9506,.2639,0;5.006,6.8707,0;11.5988,5.0833,0;9.1014,5.9567,0;12.5988,5.0804,0;8.4583,2.8605,0;7.5937,3.3631,0;7.4481,-.6006,0;5.0089,7.8707,0;0,2.0104,0;11.5959,4.0833,0;7.9557,1.996,0;5.8676,5.3682,0;8.8152,-.2386,0;4.006,6.8737,0;5.8646,4.3682,0;9.4532,1.1255,0;4.1355,5.3733,0;10.0963,4.2217,0;7.9447,-1.7361,0;4.0009,5.1416,0;6.5988,5.0981,0;10.1014,5.9538,0;9.6767,-1.7412,0;2.5034,6.0121,0;8.1014,5.9597,0;8.0963,4.2276,0;13.0061,.2169,0;11.707,-.5318,0;13.0138,1.7163,0;0,-.5,0;-1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;10.4057,.2234,0;11.7136,2.4733,0;4.5523,2.1156,0;3.2577,4.3733,0;1.3001,.2469,0;-1.3012,1.7514,0;10.4093,9.7404,0;10.8991,9.3253,0;11.1803,8.5487,0;11.0664,7.9157,0;8.9914,9.6743,0;9.5971,9.8904,0;10.5289,7.2819,0;9.9251,7.0635,0;8.3378,8.4087,0;8.4542,9.0401,0;8.6136,7.6233,0;12.1018,6.0818,0;13.1018,6.0789,0;12.6032,6.5803,0;13.6003,5.5774,0;13.5973,4.5774,0;14.0988,5.0759,0;6.5132,-1.2139,0;7.3778,-1.7164,0;6.6942,-1.8974,0;6.3322,-.5303,0;6.8348,.3342,0;6.1512,.1532,0;8.5639,-.6709,0;8.0613,-1.5355,0;8.7449,-1.3545,0;4.5119,8.8722,0;5.5119,8.8692,0;5.0134,9.3707,0;6.0104,8.3678,0;6.0075,7.3678,0;6.5089,7.8663,0;4.0075,7.3737,0;4.0104,8.3737,0;3.5089,7.8751,0;10.1738,-2.7427,0;9.1738,-2.7397,0;9.6723,-3.2412,0;1.5686,5.3988,0;2.4332,4.8962,0;1.7496,4.7152,0;9.0715,1.9257,0;9.5741,2.7902,0;5.2459,3.437,0;4.7484,4.3045,0;6.9805,4.2979,0;6.4779,3.4333,0;7.5183,.5152,0;5.506,6.8692,0;11.6003,5.5833,0;9.0999,5.4567,0;12.5973,4.5804,0;8.7095,3.2928,0;7.3424,2.9308,0;11.1621,3.8346,0;12.0281,3.832,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;
Duplicates	CHEMBL5188611_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188611_s0_p0.sdf