CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199728_s0_p7 (2542720)

Formula C₅₀H₇₄N₇O₁₁

MW 949.18

InChIKey JHBGNZHVGQWDTP-VMFBZWIPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 142

Number_Heavy_Atoms 68

Number_Rings 3

Number_Bonds 144

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 8.26

logP 6.6305

PSA 217.26

MR 258.479

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.09789

PM7_Total_Energy_ev -11687.49734

PM7_Electronic_Energy_ev -179522.23954

PM7_Dipole_Debye 13.83855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev -3.004

PM7_COSMO_Area_square_ang 794.67

PM7_COSMO_Volue_cubic_ang 1224.29

PM7_Electron_Affinity_ev 3.004

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -6.9685

PM7_Electronigativity_ev 6.9685

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 6.124352661117417

OPENEYE_Name [(1~{S})-1-[(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-methyl-propoxy]carbonyl-2-methyl-propyl]-dimethyl-ammonium

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)OC(=O)C(C(C)C)[NH+](C)C)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)OC(=O)[C@@H]([NH+](C)C)C(C)C)Cc1ccc(cc1)c1ccccn1

InChI 1/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/p+1/fC50H74N7O11/h52-56H/q+1

InChI_3D 1S/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/p+1/t37-,38-,39-,40+,41+,45-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,30,31,32,33,34,35,36,37,1,2,3,4,5,8,9,12,10,11,6,7,13,38,39,40,44,45,15,16,14,17,46,47,43,41,42,18,19,20,48,21,22,23,49,50,51,52,54,55,53,56,57,58,59,60,61,62,63,65,66,67,64,68/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12)(16,17)(20,21)(23,24)(25,26)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;;;;;;;;;s15;s16;;s18;s19;s20;s24s25s43;s26s27;s38;s40s46;s45;s28s29s30s41;s31s32s33s42;d13s17;s18s46;s19;s21s41;s22s42;s34s35s43;s39s40s53;d18;d19;d20;d21;d22;d23;s20s48;s21s36;s22s37;s23s47;s23s48;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s52;s53;s54;s55;s56;/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;12.1014,5.9479,0;8.8122,-1.2386,0;3.5034,6.0091,0;9.0963,4.2247,0;14.1043,6.9419,0;13.1073,7.9449,0;9.6018,6.0892,0;10.6047,7.0862,0;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;14.0984,4.942,0;13.0955,3.9449,0;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;13.1014,5.9449,0;13.1043,6.9449,0;10.6018,6.0863,0;8.4583,2.8605,0;7.5937,3.3631,0;10.5988,5.0863,0;7.4481,-.6006,0;5.0089,7.8707,0;0,2.0104,0;7.9557,1.996,0;5.8676,5.3682,0;8.8152,-.2386,0;4.006,6.8737,0;13.0984,4.9449,0;5.8646,4.3682,0;9.4532,1.1255,0;4.1355,5.3733,0;11.6039,6.8153,0;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;14.1028,6.4419,0;14.1058,7.4419,0;14.6043,6.9405,0;13.6073,7.9434,0;12.6073,7.9464,0;13.1087,8.4449,0;9.6003,5.5892,0;9.6032,6.5892,0;9.1018,6.0907,0;10.1047,7.0877,0;11.1047,7.0848,0;10.6062,7.5862,0;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;14.0999,5.442,0;14.0969,4.442,0;14.5984,4.9405,0;13.5955,3.9434,0;12.5955,3.9464,0;13.094,3.4449,0;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;13.6014,5.9434,0;12.6043,6.9464,0;11.1018,6.0848,0;8.7095,3.2928,0;7.3424,2.9308,0;10.5973,4.5863,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;12.5984,4.9464,0;

Duplicates CHEMBL5199728_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.sdf

Formula	C₅₀H₇₄N₇O₁₁
MW	949.18
InChIKey	JHBGNZHVGQWDTP-VMFBZWIPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	142
Number_Heavy_Atoms	68
Number_Rings	3
Number_Bonds	144
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	8.26
logP	6.6305
PSA	217.26
MR	258.479
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.09789
PM7_Total_Energy_ev	-11687.49734
PM7_Electronic_Energy_ev	-179522.23954
PM7_Dipole_Debye	13.83855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	-3.004
PM7_COSMO_Area_square_ang	794.67
PM7_COSMO_Volue_cubic_ang	1224.29
PM7_Electron_Affinity_ev	3.004
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-6.9685
PM7_Electronigativity_ev	6.9685
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	6.124352661117417
OPENEYE_Name	[(1~{S})-1-[(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-methyl-propoxy]carbonyl-2-methyl-propyl]-dimethyl-ammonium
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)OC(=O)C(C(C)C)[NH+](C)C)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)OC(=O)[C@@H]([NH+](C)C)C(C)C)Cc1ccc(cc1)c1ccccn1
InChI	1/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/p+1/fC50H74N7O11/h52-56H/q+1
InChI_3D	1S/C50H73N7O11/c1-31(2)39(56(11)12)44(60)67-45(32(3)4)68-48(63)66-38(37(28-33-20-16-15-17-21-33)52-42(58)40(49(5,6)7)53-46(61)64-13)30-57(55-43(59)41(50(8,9)10)54-47(62)65-14)29-34-23-25-35(26-24-34)36-22-18-19-27-51-36/h15-27,31-32,37-41,45H,28-30H2,1-14H3,(H,52,58)(H,53,61)(H,54,62)(H,55,59)/p+1/t37-,38-,39-,40+,41+,45-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,30,31,32,33,34,35,36,37,1,2,3,4,5,8,9,12,10,11,6,7,13,38,39,40,44,45,15,16,14,17,46,47,43,41,42,18,19,20,48,21,22,23,49,50,51,52,54,55,53,56,57,58,59,60,61,62,63,65,66,67,64,68/E:(1,2)(3,4)(5,6,7)(8,9,10)(11,12)(16,17)(20,21)(23,24)(25,26)/F:m/E:m/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;;;;;;;;;s15;s16;;s18;s19;s20;s24s25s43;s26s27;s38;s40s46;s45;s28s29s30s41;s31s32s33s42;d13s17;s18s46;s19;s21s41;s22s42;s34s35s43;s39s40s53;d18;d19;d20;d21;d22;d23;s20s48;s21s36;s22s37;s23s47;s23s48;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s52;s53;s54;s55;s56;/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;12.1014,5.9479,0;8.8122,-1.2386,0;3.5034,6.0091,0;9.0963,4.2247,0;14.1043,6.9419,0;13.1073,7.9449,0;9.6018,6.0892,0;10.6047,7.0862,0;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;14.0984,4.942,0;13.0955,3.9449,0;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;13.1014,5.9449,0;13.1043,6.9449,0;10.6018,6.0863,0;8.4583,2.8605,0;7.5937,3.3631,0;10.5988,5.0863,0;7.4481,-.6006,0;5.0089,7.8707,0;0,2.0104,0;7.9557,1.996,0;5.8676,5.3682,0;8.8152,-.2386,0;4.006,6.8737,0;13.0984,4.9449,0;5.8646,4.3682,0;9.4532,1.1255,0;4.1355,5.3733,0;11.6039,6.8153,0;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;14.1028,6.4419,0;14.1058,7.4419,0;14.6043,6.9405,0;13.6073,7.9434,0;12.6073,7.9464,0;13.1087,8.4449,0;9.6003,5.5892,0;9.6032,6.5892,0;9.1018,6.0907,0;10.1047,7.0877,0;11.1047,7.0848,0;10.6062,7.5862,0;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;14.0999,5.442,0;14.0969,4.442,0;14.5984,4.9405,0;13.5955,3.9434,0;12.5955,3.9464,0;13.094,3.4449,0;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;13.6014,5.9434,0;12.6043,6.9464,0;11.1018,6.0848,0;8.7095,3.2928,0;7.3424,2.9308,0;10.5973,4.5863,0;7.4557,1.9974,0;6.3013,5.6169,0;9.2489,.0101,0;3.7573,7.3074,0;12.5984,4.9464,0;
Duplicates	CHEMBL5199728_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199728_s0_p7.sdf