CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102299_s0 (2447)

Formula C₂₉H₃₈N₄O₅

MW 522.64

InChIKey DUAUEUMSYJRBSN-QOODJWAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 5.043

PSA 127.84

MR 152.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.39463

PM7_Total_Energy_ev -6298.62699

PM7_Electronic_Energy_ev -61032.69939

PM7_Dipole_Debye 7.21077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 544.27

PM7_COSMO_Volue_cubic_ang 650.99

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.246488067452445

OPENEYE_Name 2-[(2~{R})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-2-piperidyl]acetic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCCCC3CC(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N1CCCC[C@@H]1CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/f/h30-32,35H

InChI_3D 1S/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t23-,25+/m1/s1

AuxInfo 1/1/N:23,24,22,1,2,17,18,3,19,6,4,5,7,8,20,27,25,26,29,10,9,11,21,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(11,12)(13,14)(35,36)/F:23,24,22,1,2,17,18,3,19,6,4,5,7,8,20,27,25,26,29,10,9,11,21,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;s18;s19;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s20s21;s11s16;s12s16;s14s28;d13;d14;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;s38;/rC:6.1496,11.1976,0;5.6521,10.3301,0;5.6521,12.0651,0;-.3686,8.5891,0;1.134,7.7216,0;4.6469,10.3301,0;.134,9.4596,0;1.6366,8.5921,0;.134,7.7245,0;4.6469,12.0651,0;1.1392,9.4656,0;4.1392,11.1976,0;0,3.7604,0;-.866,5.9925,0;2.1516,2.0953,0;2.6392,10.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1494,12.9326,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-.366,6.8585,0;1.2132,2.441,0;-1.7321,4.7604,0;-.866,4.2604,0;-2.5981,5.2604,0;0,2.0104,0;1.6392,10.3316,0;3.1392,11.1976,0;-.366,5.1264,0;.866,4.2604,0;-1.866,5.9925,0;2.9201,2.7351,0;3.1392,9.4656,0;2.3213,1.1098,0;6.6496,11.1976,0;5.9027,9.8975,0;5.9027,12.4978,0;-.8686,8.5884,0;1.3834,7.2882,0;4.3982,9.8964,0;-.1172,9.8919,0;2.1366,8.5907,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.7157,12.6839,0;4.5832,13.1813,0;3.9007,13.3664,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-3.3481,3.9614,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;.067,6.6085,0;-.799,7.1085,0;.744,2.6139,0;1.3861,2.9102,0;-1.9821,4.3274,0;-1.4821,5.1934,0;-1.116,3.8274,0;-2.3481,5.6934,0;1.3892,10.7646,0;2.8892,11.6306,0;.134,5.1264,0;2.7905,.937,0;

Duplicates CHEMBL102299_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.sdf

Formula	C₂₉H₃₈N₄O₅
MW	522.64
InChIKey	DUAUEUMSYJRBSN-QOODJWAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	5.043
PSA	127.84
MR	152.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.39463
PM7_Total_Energy_ev	-6298.62699
PM7_Electronic_Energy_ev	-61032.69939
PM7_Dipole_Debye	7.21077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	544.27
PM7_COSMO_Volue_cubic_ang	650.99
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.246488067452445
OPENEYE_Name	2-[(2~{R})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-2-piperidyl]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCCCC3CC(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCCC[C@@H]1CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/f/h30-32,35H
InChI_3D	1S/C29H38N4O5/c1-19(2)16-25(28(37)33-15-7-6-9-23(33)18-27(35)36)31-26(34)17-21-11-13-22(14-12-21)30-29(38)32-24-10-5-4-8-20(24)3/h4-5,8,10-14,19,23,25H,6-7,9,15-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t23-,25+/m1/s1
AuxInfo	1/1/N:23,24,22,1,2,17,18,3,19,6,4,5,7,8,20,27,25,26,29,10,9,11,21,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(11,12)(13,14)(35,36)/F:23,24,22,1,2,17,18,3,19,6,4,5,7,8,20,27,25,26,29,10,9,11,21,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;s18;s19;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s20s21;s11s16;s12s16;s14s28;d13;d14;d15;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;s38;/rC:6.1496,11.1976,0;5.6521,10.3301,0;5.6521,12.0651,0;-.3686,8.5891,0;1.134,7.7216,0;4.6469,10.3301,0;.134,9.4596,0;1.6366,8.5921,0;.134,7.7245,0;4.6469,12.0651,0;1.1392,9.4656,0;4.1392,11.1976,0;0,3.7604,0;-.866,5.9925,0;2.1516,2.0953,0;2.6392,10.3316,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1494,12.9326,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-.366,6.8585,0;1.2132,2.441,0;-1.7321,4.7604,0;-.866,4.2604,0;-2.5981,5.2604,0;0,2.0104,0;1.6392,10.3316,0;3.1392,11.1976,0;-.366,5.1264,0;.866,4.2604,0;-1.866,5.9925,0;2.9201,2.7351,0;3.1392,9.4656,0;2.3213,1.1098,0;6.6496,11.1976,0;5.9027,9.8975,0;5.9027,12.4978,0;-.8686,8.5884,0;1.3834,7.2882,0;4.3982,9.8964,0;-.1172,9.8919,0;2.1366,8.5907,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.7157,12.6839,0;4.5832,13.1813,0;3.9007,13.3664,0;-2.6651,4.1444,0;-3.5311,4.6444,0;-3.3481,3.9614,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;.067,6.6085,0;-.799,7.1085,0;.744,2.6139,0;1.3861,2.9102,0;-1.9821,4.3274,0;-1.4821,5.1934,0;-1.116,3.8274,0;-2.3481,5.6934,0;1.3892,10.7646,0;2.8892,11.6306,0;.134,5.1264,0;2.7905,.937,0;
Duplicates	CHEMBL102299_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102299_s0.sdf