CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101962 (2112)

Formula C₅₀H₆₆N₄O₁₂

MW 915.09

InChIKey JYEPZEZVENXQNQ-RETQSAPUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 66

Number_Rings 4

Number_Bonds 135

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 16

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 4

XLogP3 0

XLogP 6.06

logP 5.5454

PSA 212.24

MR 249.484

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.05644

PM7_Total_Energy_ev -11320.50972

PM7_Electronic_Energy_ev -167273.40831

PM7_Dipole_Debye 3.80251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 720

PM7_COSMO_Volue_cubic_ang 1222.44

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.276379170423805

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)Cc3cc(c(c(c3)OC)OC)OC)O)O)NC(=O)C(C(C)C)NC(=O)Cc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(CC(=O)N[C@H](C(=O)N[C@H]([C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)Cc2cc(OC)c(c(c2)OC)OC)O)O)Cc2ccccc2)C(C)C)cc(c1OC)OC

InChI 1/C50H66N4O12/c1-29(2)43(53-41(55)27-33-23-37(61-5)47(65-9)38(24-33)62-6)49(59)51-35(21-31-17-13-11-14-18-31)45(57)46(58)36(22-32-19-15-12-16-20-32)52-50(60)44(30(3)4)54-42(56)28-34-25-39(63-7)48(66-10)40(26-34)64-8/h11-20,23-26,29-30,35-36,43-46,57-58H,21-22,27-28H2,1-10H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/f/h51-54H

InChI_3D 1S/C50H66N4O12/c1-29(2)43(53-41(55)27-33-23-37(61-5)47(65-9)38(24-33)62-6)49(59)51-35(21-31-17-13-11-14-18-31)45(57)46(58)36(22-32-19-15-12-16-20-32)52-50(60)44(30(3)4)54-42(56)28-34-25-39(63-7)48(66-10)40(26-34)64-8/h11-20,23-26,29-30,35-36,43-46,57-58H,21-22,27-28H2,1-10H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t35-,36-,43-,44-,45+,46+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,7,8,9,10,41,42,11,12,13,14,39,40,45,46,15,16,17,18,47,48,19,20,21,22,25,26,43,44,49,50,23,24,27,28,53,54,51,52,55,56,59,60,57,58,61,62,63,64,65,66/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62,63,64)(65,66)/gE:(1,2)(3,4)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d9s10;d11s12;d13s14;s11;d12;s13;d14;d19s20;d21s22;;;;;;;;;;;;;;;s17s25;s18s26;s15;s16;s27;s28;s29s30s43;s31s32s44;s41;s42;s47;s48s49;s25s43;s26s44;s27s47;s28s48;d25;d26;d27;d28;s49;s50;s19s33;s20s34;s21s35;s22s36;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s59;s60;/rC:;0,11.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,11.2733,0;.8675,11.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.2681,0;.8675,10.2681,0;4.2335,-.8531,0;2.4985,-.8531,0;-4.2335,12.6239,0;-2.4985,12.6239,0;0,2.0104,0;0,9.7604,0;3.366,-.3556,0;-3.366,12.1264,0;4.2335,-1.8583,0;2.4985,-1.8583,0;-4.2335,13.6291,0;-2.4985,13.6291,0;3.366,-2.366,0;-3.366,14.1368,0;3.366,1.6444,0;-3.366,9.3764,0;1.5,3.1444,0;-1.5,7.8764,0;3.5,4.1444,0;4.5,3.1444,0;-3.5,6.8764,0;-4.5,7.8764,0;5.9656,-1.8532,0;.7665,-1.8532,0;-5.9656,13.624,0;-1.6281,15.1266,0;4.2321,-3.866,0;-4.2321,15.6368,0;3.366,.6444,0;-3.366,10.3764,0;0,3.0104,0;0,8.0104,0;2.5,3.1444,0;-2.5,7.8764,0;3.5,3.1444,0;-3.5,7.8764,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;2.5,2.1444,0;-2.5,8.8764,0;1,4.0104,0;-1,7.0104,0;4.2321,2.1444,0;-4.2321,8.8764,0;1,2.2783,0;-1,8.7425,0;-1,5.0104,0;1,6.0104,0;5.101,-2.3558,0;1.631,-2.3558,0;-5.101,14.1266,0;-1.631,14.1266,0;3.366,-3.366,0;-3.366,15.1368,0;0,-.5,0;0,12.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,11.5239,0;1.3001,11.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,10.0194,0;1.3012,10.0194,0;4.6662,-.6025,0;2.0659,-.6025,0;-4.6662,12.3733,0;-2.0659,12.3733,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;-3,6.8764,0;-4,6.8764,0;-3.5,6.3764,0;-4.5,7.3764,0;-4.5,8.3764,0;-5,7.8764,0;5.7143,-1.4209,0;6.2168,-2.2855,0;6.3978,-1.6019,0;1.0178,-1.4209,0;.5152,-2.2855,0;.3342,-1.6019,0;-5.7143,13.1917,0;-6.2168,14.0563,0;-6.3978,13.3727,0;-2.1281,15.128,0;-1.1281,15.1251,0;-1.6266,15.6266,0;3.9821,-4.299,0;4.4821,-3.433,0;4.6651,-4.116,0;-3.9821,16.0698,0;-4.4821,15.2038,0;-4.6651,15.8868,0;3.866,.6444,0;2.866,.6444,0;-3.866,10.3764,0;-2.866,10.3764,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;2.5,3.6444,0;-2.5,7.3764,0;3.5,2.6444,0;-3.5,8.3764,0;-.5,4.0104,0;.5,7.0104,0;.5,5.0104,0;-.5,6.0104,0;2.067,1.8944,0;-2.067,9.1264,0;1.25,4.4434,0;-1.25,6.5774,0;-1.25,4.5774,0;1.25,6.4434,0;

Duplicates CHEMBL101962

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.sdf

Formula	C₅₀H₆₆N₄O₁₂
MW	915.09
InChIKey	JYEPZEZVENXQNQ-RETQSAPUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	66
Number_Rings	4
Number_Bonds	135
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	16
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	4
XLogP3	0
XLogP	6.06
logP	5.5454
PSA	212.24
MR	249.484
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.05644
PM7_Total_Energy_ev	-11320.50972
PM7_Electronic_Energy_ev	-167273.40831
PM7_Dipole_Debye	3.80251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	720
PM7_COSMO_Volue_cubic_ang	1222.44
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.276379170423805
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R},3~{R},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)Cc3cc(c(c(c3)OC)OC)OC)O)O)NC(=O)C(C(C)C)NC(=O)Cc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(CC(=O)N[C@H](C(=O)N[C@H]([C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)Cc2cc(OC)c(c(c2)OC)OC)O)O)Cc2ccccc2)C(C)C)cc(c1OC)OC
InChI	1/C50H66N4O12/c1-29(2)43(53-41(55)27-33-23-37(61-5)47(65-9)38(24-33)62-6)49(59)51-35(21-31-17-13-11-14-18-31)45(57)46(58)36(22-32-19-15-12-16-20-32)52-50(60)44(30(3)4)54-42(56)28-34-25-39(63-7)48(66-10)40(26-34)64-8/h11-20,23-26,29-30,35-36,43-46,57-58H,21-22,27-28H2,1-10H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/f/h51-54H
InChI_3D	1S/C50H66N4O12/c1-29(2)43(53-41(55)27-33-23-37(61-5)47(65-9)38(24-33)62-6)49(59)51-35(21-31-17-13-11-14-18-31)45(57)46(58)36(22-32-19-15-12-16-20-32)52-50(60)44(30(3)4)54-42(56)28-34-25-39(63-7)48(66-10)40(26-34)64-8/h11-20,23-26,29-30,35-36,43-46,57-58H,21-22,27-28H2,1-10H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t35-,36-,43-,44-,45+,46+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,7,8,9,10,41,42,11,12,13,14,39,40,45,46,15,16,17,18,47,48,19,20,21,22,25,26,43,44,49,50,23,24,27,28,53,54,51,52,55,56,59,60,57,58,61,62,63,64,65,66/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62,63,64)(65,66)/gE:(1,2)(3,4)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d7s8;d9s10;d11s12;d13s14;s11;d12;s13;d14;d19s20;d21s22;;;;;;;;;;;;;;;s17s25;s18s26;s15;s16;s27;s28;s29s30s43;s31s32s44;s41;s42;s47;s48s49;s25s43;s26s44;s27s47;s28s48;d25;d26;d27;d28;s49;s50;s19s33;s20s34;s21s35;s22s36;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s59;s60;/rC:;0,11.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,11.2733,0;.8675,11.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,10.2681,0;.8675,10.2681,0;4.2335,-.8531,0;2.4985,-.8531,0;-4.2335,12.6239,0;-2.4985,12.6239,0;0,2.0104,0;0,9.7604,0;3.366,-.3556,0;-3.366,12.1264,0;4.2335,-1.8583,0;2.4985,-1.8583,0;-4.2335,13.6291,0;-2.4985,13.6291,0;3.366,-2.366,0;-3.366,14.1368,0;3.366,1.6444,0;-3.366,9.3764,0;1.5,3.1444,0;-1.5,7.8764,0;3.5,4.1444,0;4.5,3.1444,0;-3.5,6.8764,0;-4.5,7.8764,0;5.9656,-1.8532,0;.7665,-1.8532,0;-5.9656,13.624,0;-1.6281,15.1266,0;4.2321,-3.866,0;-4.2321,15.6368,0;3.366,.6444,0;-3.366,10.3764,0;0,3.0104,0;0,8.0104,0;2.5,3.1444,0;-2.5,7.8764,0;3.5,3.1444,0;-3.5,7.8764,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;2.5,2.1444,0;-2.5,8.8764,0;1,4.0104,0;-1,7.0104,0;4.2321,2.1444,0;-4.2321,8.8764,0;1,2.2783,0;-1,8.7425,0;-1,5.0104,0;1,6.0104,0;5.101,-2.3558,0;1.631,-2.3558,0;-5.101,14.1266,0;-1.631,14.1266,0;3.366,-3.366,0;-3.366,15.1368,0;0,-.5,0;0,12.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,11.5239,0;1.3001,11.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3013,10.0194,0;1.3012,10.0194,0;4.6662,-.6025,0;2.0659,-.6025,0;-4.6662,12.3733,0;-2.0659,12.3733,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;-3,6.8764,0;-4,6.8764,0;-3.5,6.3764,0;-4.5,7.3764,0;-4.5,8.3764,0;-5,7.8764,0;5.7143,-1.4209,0;6.2168,-2.2855,0;6.3978,-1.6019,0;1.0178,-1.4209,0;.5152,-2.2855,0;.3342,-1.6019,0;-5.7143,13.1917,0;-6.2168,14.0563,0;-6.3978,13.3727,0;-2.1281,15.128,0;-1.1281,15.1251,0;-1.6266,15.6266,0;3.9821,-4.299,0;4.4821,-3.433,0;4.6651,-4.116,0;-3.9821,16.0698,0;-4.4821,15.2038,0;-4.6651,15.8868,0;3.866,.6444,0;2.866,.6444,0;-3.866,10.3764,0;-2.866,10.3764,0;.5,3.0104,0;-.5,3.0104,0;-.5,8.0104,0;.5,8.0104,0;2.5,3.6444,0;-2.5,7.3764,0;3.5,2.6444,0;-3.5,8.3764,0;-.5,4.0104,0;.5,7.0104,0;.5,5.0104,0;-.5,6.0104,0;2.067,1.8944,0;-2.067,9.1264,0;1.25,4.4434,0;-1.25,6.5774,0;-1.25,4.5774,0;1.25,6.4434,0;
Duplicates	CHEMBL101962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101962.sdf