CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101111 (1182)

Formula C₅₀H₆₆N₄O₁₁

MW 899.09

InChIKey JYKATNMHNWWSMO-RETQSAPUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 65

Number_Rings 4

Number_Bonds 134

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 6.86

logP 6.5746

PSA 192.01

MR 248.323

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.61477

PM7_Total_Energy_ev -11025.3151

PM7_Electronic_Energy_ev -161076.79666

PM7_Dipole_Debye 7.2447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 721.11

PM7_COSMO_Volue_cubic_ang 1186.18

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.196334015212631

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-hydroxy-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(CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)Cc3cc(c(c(c3)OC)OC)OC)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[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)Cc2cc(OC)c(c(c2)OC)OC)Cc2ccccc2)O)Cc2ccccc2)C(C)C)cc(c1OC)OC

InChI 1/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/f/h51-54H

InChI_3D 1S/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/t36-,37-,38-,45-,46-/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,7,8,9,10,41,42,11,12,13,14,39,40,43,46,47,15,16,17,18,48,49,50,19,20,21,22,25,26,44,45,23,24,27,28,53,54,51,52,59,55,56,57,58,60,61,62,63,64,65/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(39,40)(41,42)(60,61)(62,63)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s44;s31s32s45;s41s43;s42;s43s49;s25s44;s26s45;s27s48;s28s49;d25;d26;d27;d28;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;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s59;/rC:;-4,.25,0;-.8675,.4975,0;.8675,.4975,0;-4.8675,.7475,0;-3.1325,.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8675,1.7527,0;-3.1325,1.7527,0;2.4985,8.8739,0;4.2335,8.8739,0;-7.8635,8.2439,0;-7.8635,6.5089,0;0,2.0104,0;-4,2.2604,0;3.366,8.3764,0;-7.366,7.3764,0;2.4985,9.8791,0;4.2335,9.8791,0;-8.8687,8.2439,0;-8.8687,6.5089,0;3.366,10.3868,0;-9.3764,7.3764,0;3.366,6.3764,0;-5.366,7.3764,0;1.5,4.8764,0;-3.866,5.5104,0;3.5,3.8764,0;4.5,4.8764,0;-2.866,7.5104,0;-3.866,8.5104,0;.7665,9.874,0;5.104,11.3766,0;-8.8636,9.976,0;-10.3662,5.6385,0;2.5,11.8868,0;-10.8764,8.2425,0;3.366,7.3764,0;-6.366,7.3764,0;0,3.0104,0;-4,4.0104,0;-1,4.0104,0;2.5,4.8764,0;-3.866,6.5104,0;3.5,4.8764,0;-3.866,7.5104,0;0,4.0104,0;-3,4.0104,0;-2,4.0104,0;2.5,5.8764,0;-4.866,6.5104,0;1,4.0104,0;-3,5.0104,0;4.232,5.8764,0;-4.866,8.2425,0;1,5.7425,0;-4.7321,5.0104,0;-2,3.0104,0;1.631,10.3766,0;5.101,10.3766,0;-9.3662,9.1114,0;-9.3662,5.6414,0;3.366,11.3868,0;-10.3764,7.3764,0;0,-.5,0;-4,-.25,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3001,.4969,0;-2.6999,.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3012,2.0014,0;-2.6988,2.0014,0;2.0659,8.6233,0;4.6662,8.6233,0;-7.6129,8.6766,0;-7.6129,6.0763,0;4,3.8764,0;3,3.8764,0;3.5,3.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-2.866,7.0104,0;-2.866,8.0104,0;-2.366,7.5104,0;-3.366,8.5104,0;-4.366,8.5104,0;-3.866,9.0104,0;1.0178,9.4417,0;.5152,10.3063,0;.3342,9.6227,0;4.604,11.378,0;5.604,11.3751,0;5.1054,11.8766,0;-8.4313,9.7247,0;-9.2959,10.2272,0;-8.6123,10.4082,0;-10.3676,6.1385,0;-10.3647,5.1385,0;-10.8662,5.637,0;2.25,11.4538,0;2.75,12.3198,0;2.067,12.1368,0;-10.4434,8.4925,0;-11.3094,7.9925,0;-11.1264,8.6755,0;2.866,7.3764,0;3.866,7.3764,0;-6.366,6.8764,0;-6.366,7.8764,0;-.5,3.0104,0;.5,3.0104,0;-4,4.5104,0;-4.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;2.5,4.3764,0;-3.366,6.5104,0;3.5,5.3764,0;-4.366,7.5104,0;0,4.5104,0;-3,3.5104,0;-2,4.5104,0;2.067,6.1264,0;-5.116,6.0774,0;1.25,3.5774,0;-2.567,5.2604,0;-1.567,2.7604,0;

Duplicates CHEMBL101111

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.sdf

Formula	C₅₀H₆₆N₄O₁₁
MW	899.09
InChIKey	JYKATNMHNWWSMO-RETQSAPUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	65
Number_Rings	4
Number_Bonds	134
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	6.86
logP	6.5746
PSA	192.01
MR	248.323
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.61477
PM7_Total_Energy_ev	-11025.3151
PM7_Electronic_Energy_ev	-161076.79666
PM7_Dipole_Debye	7.2447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	721.11
PM7_COSMO_Volue_cubic_ang	1186.18
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.196334015212631
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S},4~{S})-1-benzyl-3-hydroxy-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(CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)Cc3cc(c(c(c3)OC)OC)OC)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[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)Cc2cc(OC)c(c(c2)OC)OC)Cc2ccccc2)O)Cc2ccccc2)C(C)C)cc(c1OC)OC
InChI	1/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/f/h51-54H
InChI_3D	1S/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/t36-,37-,38-,45-,46-/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,37,38,1,2,3,4,5,6,7,8,9,10,41,42,11,12,13,14,39,40,43,46,47,15,16,17,18,48,49,50,19,20,21,22,25,26,44,45,23,24,27,28,53,54,51,52,59,55,56,57,58,60,61,62,63,64,65/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(39,40)(41,42)(60,61)(62,63)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s30s44;s31s32s45;s41s43;s42;s43s49;s25s44;s26s45;s27s48;s28s49;d25;d26;d27;d28;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;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s59;/rC:;-4,.25,0;-.8675,.4975,0;.8675,.4975,0;-4.8675,.7475,0;-3.1325,.7475,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8675,1.7527,0;-3.1325,1.7527,0;2.4985,8.8739,0;4.2335,8.8739,0;-7.8635,8.2439,0;-7.8635,6.5089,0;0,2.0104,0;-4,2.2604,0;3.366,8.3764,0;-7.366,7.3764,0;2.4985,9.8791,0;4.2335,9.8791,0;-8.8687,8.2439,0;-8.8687,6.5089,0;3.366,10.3868,0;-9.3764,7.3764,0;3.366,6.3764,0;-5.366,7.3764,0;1.5,4.8764,0;-3.866,5.5104,0;3.5,3.8764,0;4.5,4.8764,0;-2.866,7.5104,0;-3.866,8.5104,0;.7665,9.874,0;5.104,11.3766,0;-8.8636,9.976,0;-10.3662,5.6385,0;2.5,11.8868,0;-10.8764,8.2425,0;3.366,7.3764,0;-6.366,7.3764,0;0,3.0104,0;-4,4.0104,0;-1,4.0104,0;2.5,4.8764,0;-3.866,6.5104,0;3.5,4.8764,0;-3.866,7.5104,0;0,4.0104,0;-3,4.0104,0;-2,4.0104,0;2.5,5.8764,0;-4.866,6.5104,0;1,4.0104,0;-3,5.0104,0;4.232,5.8764,0;-4.866,8.2425,0;1,5.7425,0;-4.7321,5.0104,0;-2,3.0104,0;1.631,10.3766,0;5.101,10.3766,0;-9.3662,9.1114,0;-9.3662,5.6414,0;3.366,11.3868,0;-10.3764,7.3764,0;0,-.5,0;-4,-.25,0;-1.3001,.2469,0;1.3001,.2469,0;-5.3001,.4969,0;-2.6999,.4969,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3012,2.0014,0;-2.6988,2.0014,0;2.0659,8.6233,0;4.6662,8.6233,0;-7.6129,8.6766,0;-7.6129,6.0763,0;4,3.8764,0;3,3.8764,0;3.5,3.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-2.866,7.0104,0;-2.866,8.0104,0;-2.366,7.5104,0;-3.366,8.5104,0;-4.366,8.5104,0;-3.866,9.0104,0;1.0178,9.4417,0;.5152,10.3063,0;.3342,9.6227,0;4.604,11.378,0;5.604,11.3751,0;5.1054,11.8766,0;-8.4313,9.7247,0;-9.2959,10.2272,0;-8.6123,10.4082,0;-10.3676,6.1385,0;-10.3647,5.1385,0;-10.8662,5.637,0;2.25,11.4538,0;2.75,12.3198,0;2.067,12.1368,0;-10.4434,8.4925,0;-11.3094,7.9925,0;-11.1264,8.6755,0;2.866,7.3764,0;3.866,7.3764,0;-6.366,6.8764,0;-6.366,7.8764,0;-.5,3.0104,0;.5,3.0104,0;-4,4.5104,0;-4.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;2.5,4.3764,0;-3.366,6.5104,0;3.5,5.3764,0;-4.366,7.5104,0;0,4.5104,0;-3,3.5104,0;-2,4.5104,0;2.067,6.1264,0;-5.116,6.0774,0;1.25,3.5774,0;-2.567,5.2604,0;-1.567,2.7604,0;
Duplicates	CHEMBL101111
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101111.sdf