CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190907 (2533171)

Formula C₂₉H₄₂N₄O₅

MW 526.67

InChIKey GFGSIZXQCLBEKC-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 3.8631

PSA 133.47

MR 151.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.07535

PM7_Total_Energy_ev -6352.14483

PM7_Electronic_Energy_ev -65647.36364

PM7_Dipole_Debye 4.41788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 538.93

PM7_COSMO_Volue_cubic_ang 686.43

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.95942885541494

OPENEYE_Name (2~{S},3~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-3-methyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)CC(C)C)NC(=O)/C=C/c1ccccc1)C

InChI 1/C29H42N4O5/c1-5-20(4)26(33-25(35)14-13-21-10-7-6-8-11-21)29(38)32-24(16-19(2)3)28(37)31-23(18-34)17-22-12-9-15-30-27(22)36/h6-8,10-11,13-14,18-20,22-24,26H,5,9,12,15-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/f/h30-33H

InChI_3D 1S/C29H42N4O5/c1-5-20(4)26(33-25(35)14-13-21-10-7-6-8-11-21)29(38)32-24(16-19(2)3)28(37)31-23(18-34)17-22-12-9-15-30-27(22)36/h6-8,10-11,13-14,18-20,22-24,26H,5,9,12,15-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b14-13+/t20-,22-,23-,24-,26-/m0/s1

AuxInfo 1/1/N:18,19,20,21,23,1,2,3,14,4,5,15,8,9,16,24,22,10,28,29,6,17,25,26,11,27,7,12,13,30,32,33,31,35,36,34,37,38/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;;s14;s14;s7s15;;;;;s17;s18;;s10s22;s12s24;s13;s19s20s24;s21s23s27;s7s16;s11s27;s12s25;s13s26;d7;d10;d11;d12;d13;s1;s2;s3;s4;s5;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-10.2731,.1973,0;-10.1004,-.7877,0;-9.5101,.8438,0;-9.1551,-1.1296,0;-8.5649,.5019,0;-8.3826,-.4866,0;-.8675,1.5027,0;-7.4422,-.8268,0;-7.2667,-1.8113,0;-.8627,-2.4287,0;-6.3263,-2.1515,0;-3.5082,-2.3925,0;-4.9614,-2.7878,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.6006,.9737,0;-3.966,-5.5215,0;-2.806,-6.3304,0;-5.2213,-.5669,0;-1.4629,-1.1481,0;-3.9408,.0333,0;-3.1571,-4.3615,0;-1.8031,-2.0885,0;-3.3327,-3.377,0;-4.6212,-1.8474,0;-2.9815,-5.3459,0;-4.281,-.9071,0;0,2.0104,0;-5.5615,-1.5072,0;-2.7434,-1.7483,0;-4.3171,-3.5526,0;-1.735,2.0001,0;-.6871,-3.4131,0;-6.1508,-3.1359,0;-4.4486,-2.0523,0;-5.9459,-2.9633,0;-10.7433,.3674,0;-10.4833,-1.1092,0;-9.5986,1.336,0;-9.0688,-1.6221,0;-8.1834,.8251,0;-7.0598,-.5047,0;-7.6491,-2.1334,0;-.4803,-2.1065,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-4.0708,1.1438,0;-3.1304,.8036,0;-3.4305,1.4438,0;-3.8782,-6.0137,0;-4.0538,-5.0293,0;-4.4583,-5.6093,0;-3.2982,-6.4182,0;-2.3138,-6.2426,0;-2.7182,-6.8227,0;-5.3914,-1.037,0;-5.0512,-.0967,0;-5.6915,-.3968,0;-.9927,-1.3182,0;-1.933,-.978,0;-3.4706,-.1368,0;-4.411,.2034,0;-3.6493,-4.4493,0;-2.6649,-4.2737,0;-1.9732,-2.5586,0;-2.8404,-3.2892,0;-4.151,-2.0175,0;-2.4893,-5.2582,0;-3.8108,-1.0772,0;0,2.5104,0;-5.6493,-1.015,0;-2.8312,-1.256,0;-4.4872,-4.0227,0;

Duplicates CHEMBL5190907

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.sdf

Formula	C₂₉H₄₂N₄O₅
MW	526.67
InChIKey	GFGSIZXQCLBEKC-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	3.8631
PSA	133.47
MR	151.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.07535
PM7_Total_Energy_ev	-6352.14483
PM7_Electronic_Energy_ev	-65647.36364
PM7_Dipole_Debye	4.41788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	538.93
PM7_COSMO_Volue_cubic_ang	686.43
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.95942885541494
OPENEYE_Name	(2~{S},3~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-3-methyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)CC(C)C)NC(=O)/C=C/c1ccccc1)C
InChI	1/C29H42N4O5/c1-5-20(4)26(33-25(35)14-13-21-10-7-6-8-11-21)29(38)32-24(16-19(2)3)28(37)31-23(18-34)17-22-12-9-15-30-27(22)36/h6-8,10-11,13-14,18-20,22-24,26H,5,9,12,15-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/f/h30-33H
InChI_3D	1S/C29H42N4O5/c1-5-20(4)26(33-25(35)14-13-21-10-7-6-8-11-21)29(38)32-24(16-19(2)3)28(37)31-23(18-34)17-22-12-9-15-30-27(22)36/h6-8,10-11,13-14,18-20,22-24,26H,5,9,12,15-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b14-13+/t20-,22-,23-,24-,26-/m0/s1
AuxInfo	1/1/N:18,19,20,21,23,1,2,3,14,4,5,15,8,9,16,24,22,10,28,29,6,17,25,26,11,27,7,12,13,30,32,33,31,35,36,34,37,38/E:(2,3)(7,8)(10,11)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;;s9;;;;s14;s14;s7s15;;;;;s17;s18;;s10s22;s12s24;s13;s19s20s24;s21s23s27;s7s16;s11s27;s12s25;s13s26;d7;d10;d11;d12;d13;s1;s2;s3;s4;s5;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:-10.2731,.1973,0;-10.1004,-.7877,0;-9.5101,.8438,0;-9.1551,-1.1296,0;-8.5649,.5019,0;-8.3826,-.4866,0;-.8675,1.5027,0;-7.4422,-.8268,0;-7.2667,-1.8113,0;-.8627,-2.4287,0;-6.3263,-2.1515,0;-3.5082,-2.3925,0;-4.9614,-2.7878,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-3.6006,.9737,0;-3.966,-5.5215,0;-2.806,-6.3304,0;-5.2213,-.5669,0;-1.4629,-1.1481,0;-3.9408,.0333,0;-3.1571,-4.3615,0;-1.8031,-2.0885,0;-3.3327,-3.377,0;-4.6212,-1.8474,0;-2.9815,-5.3459,0;-4.281,-.9071,0;0,2.0104,0;-5.5615,-1.5072,0;-2.7434,-1.7483,0;-4.3171,-3.5526,0;-1.735,2.0001,0;-.6871,-3.4131,0;-6.1508,-3.1359,0;-4.4486,-2.0523,0;-5.9459,-2.9633,0;-10.7433,.3674,0;-10.4833,-1.1092,0;-9.5986,1.336,0;-9.0688,-1.6221,0;-8.1834,.8251,0;-7.0598,-.5047,0;-7.6491,-2.1334,0;-.4803,-2.1065,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-4.0708,1.1438,0;-3.1304,.8036,0;-3.4305,1.4438,0;-3.8782,-6.0137,0;-4.0538,-5.0293,0;-4.4583,-5.6093,0;-3.2982,-6.4182,0;-2.3138,-6.2426,0;-2.7182,-6.8227,0;-5.3914,-1.037,0;-5.0512,-.0967,0;-5.6915,-.3968,0;-.9927,-1.3182,0;-1.933,-.978,0;-3.4706,-.1368,0;-4.411,.2034,0;-3.6493,-4.4493,0;-2.6649,-4.2737,0;-1.9732,-2.5586,0;-2.8404,-3.2892,0;-4.151,-2.0175,0;-2.4893,-5.2582,0;-3.8108,-1.0772,0;0,2.5104,0;-5.6493,-1.015,0;-2.8312,-1.256,0;-4.4872,-4.0227,0;
Duplicates	CHEMBL5190907
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190907.sdf