CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193881_s0_p0 (2536434)

Formula C₄₉H₇₁N₇O₁₁

MW 934.14

InChIKey ZTRVBGOVMAORAR-RQQIEFDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 67

Number_Rings 3

Number_Bonds 140

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 7.94

logP 8.5351

PSA 238.84

MR 251.965

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.06078

PM7_Total_Energy_ev -11530.03625

PM7_Electronic_Energy_ev -172273.89395

PM7_Dipole_Debye 1.92056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 796.95

PM7_COSMO_Volue_cubic_ang 1218.03

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.8269770770304863

OPENEYE_Name [(1~{S})-1-[(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-2,2-dimethyl-propyl] (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(C(C)(C)C)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](C(C)(C)C)OC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)c1ccccn1

InChI 1/C49H71N7O11/c1-30(2)37(50)42(59)66-43(49(9,10)11)67-46(62)65-36(35(27-31-19-15-14-16-20-31)52-40(57)38(47(3,4)5)53-44(60)63-12)29-56(55-41(58)39(48(6,7)8)54-45(61)64-13)28-32-22-24-33(25-23-32)34-21-17-18-26-51-34/h14-26,30,35-39,43H,27-29,50H2,1-13H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)/f/h52-55H

InChI_3D 1S/C49H71N7O11/c1-30(2)37(50)42(59)66-43(49(9,10)11)67-46(62)65-36(35(27-31-19-15-14-16-20-31)52-40(57)38(47(3,4)5)53-44(60)63-12)29-56(55-41(58)39(48(6,7)8)54-45(61)64-13)28-32-22-24-33(25-23-32)34-21-17-18-26-51-34/h14-26,30,35-39,43H,27-29,50H2,1-13H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)/t35-,36-,37-,38+,39+,43-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,5,8,9,12,10,11,6,7,13,37,38,39,43,15,16,14,17,44,45,42,40,41,18,19,20,46,21,22,23,47,48,49,51,50,52,54,55,53,56,57,58,59,60,61,62,64,65,66,63,67/E:(1,2)(3,4,5)(6,7,8)(9,10,11)(15,16)(19,20)(22,23)(24,25)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;;;;;;;;s15;s16;;s18;s19;s20;s24s25s42;s37;s39s44;;s26s27s28s40;s29s30s31s41;s32s33s34s46;d13s17;s42;s18s44;s19;s21s40;s22s41;s38s39s53;d18;d19;d20;d21;d22;d23;s20s46;s21s35;s22s36;s23s45;s23s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s51;s51;s52;s53;s54;s55;/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;12.0963,4.2158,0;8.8122,-1.2386,0;3.5034,6.0091,0;9.0963,4.2247,0;14.0992,5.2099,0;15.0962,4.207,0;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;10.6047,7.0862,0;11.6018,6.0833,0;9.6018,6.0892,0;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;13.0962,4.2129,0;14.0962,4.2099,0;8.4583,2.8605,0;7.5937,3.3631,0;10.5988,5.0863,0;7.4481,-.6006,0;5.0089,7.8707,0;10.6018,6.0863,0;0,2.0104,0;13.0933,3.2129,0;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;11.5937,3.3513,0;7.9447,-1.7361,0;4.0009,5.1416,0;9.5937,3.3572,0;11.5988,5.0833,0;9.6767,-1.7412,0;2.5034,6.0121,0;8.0963,4.2276,0;9.5988,5.0892,0;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;13.5992,5.2114,0;14.5992,5.2084,0;14.1007,5.7099,0;15.0977,4.707,0;15.0948,3.707,0;15.5962,4.2055,0;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;10.1047,7.0877,0;11.1047,7.0848,0;10.6062,7.5862,0;11.6032,6.5833,0;11.6003,5.5833,0;12.1018,6.0818,0;9.6003,5.5892,0;9.6032,6.5892,0;9.1018,6.0907,0;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;13.0977,4.7129,0;14.0948,3.7099,0;8.7095,3.2928,0;7.3424,2.9308,0;10.5973,4.5863,0;12.6596,2.9641,0;13.5256,2.9616,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;

Duplicates CHEMBL5193881_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.sdf

Formula	C₄₉H₇₁N₇O₁₁
MW	934.14
InChIKey	ZTRVBGOVMAORAR-RQQIEFDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	67
Number_Rings	3
Number_Bonds	140
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	7.94
logP	8.5351
PSA	238.84
MR	251.965
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.06078
PM7_Total_Energy_ev	-11530.03625
PM7_Electronic_Energy_ev	-172273.89395
PM7_Dipole_Debye	1.92056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	796.95
PM7_COSMO_Volue_cubic_ang	1218.03
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.8269770770304863
OPENEYE_Name	[(1~{S})-1-[(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-2,2-dimethyl-propyl] (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(C(C)(C)C)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](C(C)(C)C)OC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)c1ccccn1
InChI	1/C49H71N7O11/c1-30(2)37(50)42(59)66-43(49(9,10)11)67-46(62)65-36(35(27-31-19-15-14-16-20-31)52-40(57)38(47(3,4)5)53-44(60)63-12)29-56(55-41(58)39(48(6,7)8)54-45(61)64-13)28-32-22-24-33(25-23-32)34-21-17-18-26-51-34/h14-26,30,35-39,43H,27-29,50H2,1-13H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)/f/h52-55H
InChI_3D	1S/C49H71N7O11/c1-30(2)37(50)42(59)66-43(49(9,10)11)67-46(62)65-36(35(27-31-19-15-14-16-20-31)52-40(57)38(47(3,4)5)53-44(60)63-12)29-56(55-41(58)39(48(6,7)8)54-45(61)64-13)28-32-22-24-33(25-23-32)34-21-17-18-26-51-34/h14-26,30,35-39,43H,27-29,50H2,1-13H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)/t35-,36-,37-,38+,39+,43-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,5,8,9,12,10,11,6,7,13,37,38,39,43,15,16,14,17,44,45,42,40,41,18,19,20,46,21,22,23,47,48,49,51,50,52,54,55,53,56,57,58,59,60,61,62,64,65,66,63,67/E:(1,2)(3,4,5)(6,7,8)(9,10,11)(15,16)(19,20)(22,23)(24,25)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;;;;;;;;s15;s16;;s18;s19;s20;s24s25s42;s37;s39s44;;s26s27s28s40;s29s30s31s41;s32s33s34s46;d13s17;s42;s18s44;s19;s21s40;s22s41;s38s39s53;d18;d19;d20;d21;d22;d23;s20s46;s21s35;s22s36;s23s45;s23s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s51;s51;s52;s53;s54;s55;/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;12.0963,4.2158,0;8.8122,-1.2386,0;3.5034,6.0091,0;9.0963,4.2247,0;14.0992,5.2099,0;15.0962,4.207,0;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;10.6047,7.0862,0;11.6018,6.0833,0;9.6018,6.0892,0;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;13.0962,4.2129,0;14.0962,4.2099,0;8.4583,2.8605,0;7.5937,3.3631,0;10.5988,5.0863,0;7.4481,-.6006,0;5.0089,7.8707,0;10.6018,6.0863,0;0,2.0104,0;13.0933,3.2129,0;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;11.5937,3.3513,0;7.9447,-1.7361,0;4.0009,5.1416,0;9.5937,3.3572,0;11.5988,5.0833,0;9.6767,-1.7412,0;2.5034,6.0121,0;8.0963,4.2276,0;9.5988,5.0892,0;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;13.5992,5.2114,0;14.5992,5.2084,0;14.1007,5.7099,0;15.0977,4.707,0;15.0948,3.707,0;15.5962,4.2055,0;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;10.1047,7.0877,0;11.1047,7.0848,0;10.6062,7.5862,0;11.6032,6.5833,0;11.6003,5.5833,0;12.1018,6.0818,0;9.6003,5.5892,0;9.6032,6.5892,0;9.1018,6.0907,0;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;13.0977,4.7129,0;14.0948,3.7099,0;8.7095,3.2928,0;7.3424,2.9308,0;10.5973,4.5863,0;12.6596,2.9641,0;13.5256,2.9616,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;
Duplicates	CHEMBL5193881_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193881_s0_p0.sdf