CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102339 (2498)

Formula C₂₉H₃₈N₄O₅

MW 522.64

InChIKey BNJREURCIDOWSG-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 1

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 3.15

logP 4.9005

PSA 127.84

MR 152.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.04634

PM7_Total_Energy_ev -6298.69915

PM7_Electronic_Energy_ev -59250.06739

PM7_Dipole_Debye 3.8108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 548.14

PM7_COSMO_Volue_cubic_ang 654.84

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.288775300923221

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

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCC(CC3)CC(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N1CC[C@H](CC1)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(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)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1

AuxInfo 1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,27,25,26,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(8,9)(10,11)(12,13)(14,15)(35,36)/F:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,27,25,26,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;;s17;s18;s17s18;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s19s20;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:-1.634,13.0547,0;-1.1314,12.1901,0;-2.634,13.0576,0;-2.634,6.1056,0;-1.1314,6.9731,0;-1.634,11.3196,0;-3.1366,6.9761,0;-1.634,7.8436,0;-1.634,6.1085,0;-3.1366,12.1871,0;-2.6392,7.8495,0;-2.6392,11.3136,0;0,3.0104,0;-.634,4.3764,0;1.7656,-2.1083,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1366,12.19,0;3.0981,3.6444,0;2.0981,5.3764,0;-1.134,5.2425,0;1.1236,-1.3417,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-3.1392,8.7156,0;-3.1392,10.4476,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;1.4227,-3.0477,0;-1.6392,9.5816,0;2.7506,-1.9356,0;-1.384,13.4877,0;-.6315,12.1908,0;-2.8834,13.491,0;-2.8834,5.6722,0;-.6314,6.9723,0;-1.3828,10.8873,0;-3.6366,6.9746,0;-1.3828,8.2759,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.1381,11.69,0;-4.1351,12.69,0;-4.6366,12.1915,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.6651,5.1264,0;1.8481,5.8094,0;2.5311,5.6264,0;-.701,5.4925,0;-1.567,4.9925,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-3.6392,8.7156,0;-3.6392,10.4476,0;.616,4.8094,0;3.0716,-2.319,0;

Duplicates CHEMBL102339

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.sdf

Formula	C₂₉H₃₈N₄O₅
MW	522.64
InChIKey	BNJREURCIDOWSG-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	1
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	3.15
logP	4.9005
PSA	127.84
MR	152.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.04634
PM7_Total_Energy_ev	-6298.69915
PM7_Electronic_Energy_ev	-59250.06739
PM7_Dipole_Debye	3.8108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	548.14
PM7_COSMO_Volue_cubic_ang	654.84
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.288775300923221
OPENEYE_Name	2-[1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-4-piperidyl]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCC(CC3)CC(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CC[C@H](CC1)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(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)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1
AuxInfo	1/1/N:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,27,25,26,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(8,9)(10,11)(12,13)(14,15)(35,36)/F:23,24,22,1,2,3,6,4,5,7,8,17,18,19,20,27,25,26,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;;s17;s18;s17s18;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s19s20;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:-1.634,13.0547,0;-1.1314,12.1901,0;-2.634,13.0576,0;-2.634,6.1056,0;-1.1314,6.9731,0;-1.634,11.3196,0;-3.1366,6.9761,0;-1.634,7.8436,0;-1.634,6.1085,0;-3.1366,12.1871,0;-2.6392,7.8495,0;-2.6392,11.3136,0;0,3.0104,0;-.634,4.3764,0;1.7656,-2.1083,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.1366,12.19,0;3.0981,3.6444,0;2.0981,5.3764,0;-1.134,5.2425,0;1.1236,-1.3417,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-3.1392,8.7156,0;-3.1392,10.4476,0;.366,4.3764,0;-.866,3.5104,0;-1.134,3.5104,0;1.4227,-3.0477,0;-1.6392,9.5816,0;2.7506,-1.9356,0;-1.384,13.4877,0;-.6315,12.1908,0;-2.8834,13.491,0;-2.8834,5.6722,0;-.6314,6.9723,0;-1.3828,10.8873,0;-3.6366,6.9746,0;-1.3828,8.2759,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.1381,11.69,0;-4.1351,12.69,0;-4.6366,12.1915,0;3.5311,3.8944,0;2.6651,3.3944,0;3.3481,3.2114,0;1.6651,5.1264,0;1.8481,5.8094,0;2.5311,5.6264,0;-.701,5.4925,0;-1.567,4.9925,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;3.0311,4.7604,0;-3.6392,8.7156,0;-3.6392,10.4476,0;.616,4.8094,0;3.0716,-2.319,0;
Duplicates	CHEMBL102339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102339.sdf