CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104771 (4963)

Formula C₃₁H₃₉N₃O₈

MW 581.66

InChIKey HKJKKVFSXVVNSY-RQVNDTDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.3

logP 3.4398

PSA 167.97

MR 155.222

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.33491

PM7_Total_Energy_ev -7257.42994

PM7_Electronic_Energy_ev -69709.89212

PM7_Dipole_Debye 4.18416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 608.9

PM7_COSMO_Volue_cubic_ang 723.24

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 2.5486656222990494

OPENEYE_Name (3~{S})-5-(2,6-dimethylbenzoyl)oxy-3-[[(2~{S})-2-[[(2~{S})-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-pentanoic acid

SMILES c1ccc(cc1)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)COC(=O)c2c(cccc2C)C)CC(=O)O)C)C(C)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)COC(=O)c1c(C)cccc1C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCc1ccccc1)C

InChI 1/C31H39N3O8/c1-18(2)28(34-25(36)15-14-22-12-7-6-8-13-22)30(40)32-21(5)29(39)33-23(16-26(37)38)24(35)17-42-31(41)27-19(3)10-9-11-20(27)4/h6-13,18,21,23,28H,14-17H2,1-5H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/f/h32-34,37H

InChI_3D 1S/C31H39N3O8/c1-18(2)28(34-25(36)15-14-22-12-7-6-8-13-22)30(40)32-21(5)29(39)33-23(16-26(37)38)24(35)17-42-31(41)27-19(3)10-9-11-20(27)4/h6-13,18,21,23,28H,14-17H2,1-5H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t21-,23-,28-/m0/s1

AuxInfo 1/1/N:22,23,19,20,21,1,2,3,4,7,8,5,6,24,26,27,25,31,11,12,29,10,28,14,15,18,9,30,16,17,13,34,32,33,36,37,40,41,38,39,35,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(19,20)(37,38)/F:22,23,19,20,21,1,2,3,4,7,8,5,6,24,26,27,25,31,11,12,29,10,28,14,15,18,9,30,16,17,13,34,32,33,36,37,41,40,38,39,35,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(19,20)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;;s11;s12;;;;s10;s14;s15s24;s18;s14s27;s16s21;s17;s22s23s30;s16s28;s15s30;s17s29;d13;d14;d15;d16;d17;d18;s18;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;9.3301,4.2501,0;-.8675,1.5027,0;.8675,1.5027,0;8.4611,3.7551,0;9.3331,5.2553,0;7.5981,5.2604,0;0,2.0104,0;7.5951,4.2552,0;8.4671,5.7655,0;6.732,5.7604,0;4.134,6.2604,0;0,5.7604,0;2.634,8.1264,0;.134,7.2604,0;4.134,9.2604,0;6.7283,3.7565,0;8.47,6.7655,0;1.634,9.1264,0;-1.866,8.2604,0;-2.866,7.2604,0;0,3.7604,0;5,5.7604,0;0,4.7604,0;4.134,8.2604,0;4.134,7.2604,0;1.634,8.1264,0;-.866,7.2604,0;-1.866,7.2604,0;3.134,7.2604,0;-.866,6.2604,0;.634,8.1264,0;6.732,6.7604,0;3.2679,5.7604,0;.866,6.2604,0;3.134,8.9924,0;.634,6.3944,0;5,9.7604,0;3.2679,9.7604,0;5.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.762,3.9982,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4597,3.2551,0;9.7675,5.5027,0;6.479,4.1899,0;6.9777,3.3231,0;6.2949,3.5072,0;8.97,6.7641,0;7.97,6.767,0;8.4715,7.2655,0;2.134,9.1264,0;1.134,9.1264,0;1.634,9.6264,0;-1.366,8.2604,0;-2.366,8.2604,0;-1.866,8.7604,0;-2.866,7.7604,0;-2.866,6.7604,0;-3.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;4.75,5.3274,0;5.25,6.1934,0;.5,4.7604,0;-.5,4.7604,0;4.634,8.2604,0;3.634,8.2604,0;4.634,7.2604,0;1.634,7.6264,0;-.866,7.7604,0;-1.866,6.7604,0;2.884,6.8274,0;-1.299,6.0104,0;.384,8.5594,0;3.2679,10.2604,0;

Duplicates CHEMBL104771

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.sdf

Formula	C₃₁H₃₉N₃O₈
MW	581.66
InChIKey	HKJKKVFSXVVNSY-RQVNDTDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.3
logP	3.4398
PSA	167.97
MR	155.222
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.33491
PM7_Total_Energy_ev	-7257.42994
PM7_Electronic_Energy_ev	-69709.89212
PM7_Dipole_Debye	4.18416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	608.9
PM7_COSMO_Volue_cubic_ang	723.24
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	2.5486656222990494
OPENEYE_Name	(3~{S})-5-(2,6-dimethylbenzoyl)oxy-3-[[(2~{S})-2-[[(2~{S})-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)COC(=O)c2c(cccc2C)C)CC(=O)O)C)C(C)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)COC(=O)c1c(C)cccc1C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCc1ccccc1)C
InChI	1/C31H39N3O8/c1-18(2)28(34-25(36)15-14-22-12-7-6-8-13-22)30(40)32-21(5)29(39)33-23(16-26(37)38)24(35)17-42-31(41)27-19(3)10-9-11-20(27)4/h6-13,18,21,23,28H,14-17H2,1-5H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/f/h32-34,37H
InChI_3D	1S/C31H39N3O8/c1-18(2)28(34-25(36)15-14-22-12-7-6-8-13-22)30(40)32-21(5)29(39)33-23(16-26(37)38)24(35)17-42-31(41)27-19(3)10-9-11-20(27)4/h6-13,18,21,23,28H,14-17H2,1-5H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t21-,23-,28-/m0/s1
AuxInfo	1/1/N:22,23,19,20,21,1,2,3,4,7,8,5,6,24,26,27,25,31,11,12,29,10,28,14,15,18,9,30,16,17,13,34,32,33,36,37,40,41,38,39,35,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(19,20)(37,38)/F:22,23,19,20,21,1,2,3,4,7,8,5,6,24,26,27,25,31,11,12,29,10,28,14,15,18,9,30,16,17,13,34,32,33,36,37,41,40,38,39,35,42/E:(1,2)(3,4)(7,8)(10,11)(12,13)(19,20)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;;s11;s12;;;;s10;s14;s15s24;s18;s14s27;s16s21;s17;s22s23s30;s16s28;s15s30;s17s29;d13;d14;d15;d16;d17;d18;s18;s13s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;9.3301,4.2501,0;-.8675,1.5027,0;.8675,1.5027,0;8.4611,3.7551,0;9.3331,5.2553,0;7.5981,5.2604,0;0,2.0104,0;7.5951,4.2552,0;8.4671,5.7655,0;6.732,5.7604,0;4.134,6.2604,0;0,5.7604,0;2.634,8.1264,0;.134,7.2604,0;4.134,9.2604,0;6.7283,3.7565,0;8.47,6.7655,0;1.634,9.1264,0;-1.866,8.2604,0;-2.866,7.2604,0;0,3.7604,0;5,5.7604,0;0,4.7604,0;4.134,8.2604,0;4.134,7.2604,0;1.634,8.1264,0;-.866,7.2604,0;-1.866,7.2604,0;3.134,7.2604,0;-.866,6.2604,0;.634,8.1264,0;6.732,6.7604,0;3.2679,5.7604,0;.866,6.2604,0;3.134,8.9924,0;.634,6.3944,0;5,9.7604,0;3.2679,9.7604,0;5.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;9.762,3.9982,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4597,3.2551,0;9.7675,5.5027,0;6.479,4.1899,0;6.9777,3.3231,0;6.2949,3.5072,0;8.97,6.7641,0;7.97,6.767,0;8.4715,7.2655,0;2.134,9.1264,0;1.134,9.1264,0;1.634,9.6264,0;-1.366,8.2604,0;-2.366,8.2604,0;-1.866,8.7604,0;-2.866,7.7604,0;-2.866,6.7604,0;-3.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;4.75,5.3274,0;5.25,6.1934,0;.5,4.7604,0;-.5,4.7604,0;4.634,8.2604,0;3.634,8.2604,0;4.634,7.2604,0;1.634,7.6264,0;-.866,7.7604,0;-1.866,6.7604,0;2.884,6.8274,0;-1.299,6.0104,0;.384,8.5594,0;3.2679,10.2604,0;
Duplicates	CHEMBL104771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104771.sdf