CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110039_s0 (10825)

Formula C₂₁H₂₅N₃O₃S

MW 399.51

InChIKey QGLIEPQLAXSZRG-KCRPZUBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 4.0464

PSA 119.56

MR 111.128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.61798

PM7_Total_Energy_ev -4538.36443

PM7_Electronic_Energy_ev -40663.21484

PM7_Dipole_Debye 6.47653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 369.8

PM7_COSMO_Volue_cubic_ang 485.93

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.0624390313571155

OPENEYE_Name 2-[(9~{R})-7-[[4-(thiazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid

SMILES c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCNc3nccs3

Canonical_SMILES O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNc1nccs1

InChI 1/C21H25N3O3S/c25-19(6-3-9-22-21-23-10-11-28-21)24-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(26)27/h1-2,4-5,7,10-11,17H,3,6,8-9,12-14H2,(H,22,23)(H,24,25)(H,26,27)/f/h22,24,26H

InChI_3D 1S/C21H25N3O3S/c25-19(6-3-9-22-21-23-10-11-28-21)24-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(26)27/h1-2,4-5,7,10-11,17H,3,6,8-9,12-14H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1

AuxInfo 1/1/N:1,2,20,3,4,18,10,14,21,5,6,15,19,17,11,7,16,8,12,13,9,23,22,24,25,26,27,28/E:(26,27)/F:1,2,20,3,4,18,10,14,21,5,6,15,19,17,11,7,16,8,12,13,9,23,22,24,25,27,26,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;d10;;;s7s10;s11;s8s15;s11;s12;s13s16;s18;s20;s5d9;s9s21;s12s17;d12;d13;s13;s6s9;s1;s2;s3;s4;s5;s6;s10;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:4.099,11.5609,0;3.1162,11.7734,0;4.4036,10.6033,0;2.4378,11.0283,0;;-.3065,.9519,0;3.7318,9.8626,0;2.749,10.075,0;1.3131,.9519,0;3.7627,8.0328,0;2.7776,7.797,0;3.1014,5.1711,0;-.7143,8.7871,0;4.1857,8.9529,0;1.9732,8.4167,0;1.9588,9.4327,0;2.5684,6.8191,0;2.8922,4.1933,0;.2577,9.0218,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;2.3591,5.8413,0;4.0529,5.4789,0;-1.4037,9.5115,0;-.9971,7.8279,0;.5007,1.5426,0;4.4353,11.9309,0;2.9638,12.2496,0;4.8922,10.497,0;1.949,11.1333,0;-.2944,-.4041,0;-.7821,1.1062,0;4.0799,7.6463,0;4.5718,9.2706,0;4.5817,8.6477,0;1.7634,7.9629,0;1.4841,8.5207,0;1.7369,9.8807,0;3.0573,6.7145,0;2.0794,6.9237,0;3.3811,4.0887,0;2.4033,4.2979,0;.1403,9.5079,0;.3751,8.5358,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;1.8834,5.6874,0;-1.4831,7.7105,0;

Duplicates CHEMBL110039_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.sdf

Formula	C₂₁H₂₅N₃O₃S
MW	399.51
InChIKey	QGLIEPQLAXSZRG-KCRPZUBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	4.0464
PSA	119.56
MR	111.128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.61798
PM7_Total_Energy_ev	-4538.36443
PM7_Electronic_Energy_ev	-40663.21484
PM7_Dipole_Debye	6.47653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	369.8
PM7_COSMO_Volue_cubic_ang	485.93
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.0624390313571155
OPENEYE_Name	2-[(9~{R})-7-[[4-(thiazol-2-ylamino)butanoylamino]methyl]-8,9-dihydro-5~{H}-benzo[7]annulen-9-yl]acetic acid
SMILES	c1ccc2c(c1)CC=C(CC2CC(=O)O)CNC(=O)CCCNc3nccs3
Canonical_SMILES	O=C(NCC1=CCc2c([C@H](C1)CC(=O)O)cccc2)CCCNc1nccs1
InChI	1/C21H25N3O3S/c25-19(6-3-9-22-21-23-10-11-28-21)24-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(26)27/h1-2,4-5,7,10-11,17H,3,6,8-9,12-14H2,(H,22,23)(H,24,25)(H,26,27)/f/h22,24,26H
InChI_3D	1S/C21H25N3O3S/c25-19(6-3-9-22-21-23-10-11-28-21)24-14-15-7-8-16-4-1-2-5-18(16)17(12-15)13-20(26)27/h1-2,4-5,7,10-11,17H,3,6,8-9,12-14H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
AuxInfo	1/1/N:1,2,20,3,4,18,10,14,21,5,6,15,19,17,11,7,16,8,12,13,9,23,22,24,25,26,27,28/E:(26,27)/F:1,2,20,3,4,18,10,14,21,5,6,15,19,17,11,7,16,8,12,13,9,23,22,24,25,27,26,28/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;;d10;;;s7s10;s11;s8s15;s11;s12;s13s16;s18;s20;s5d9;s9s21;s12s17;d12;d13;s13;s6s9;s1;s2;s3;s4;s5;s6;s10;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:4.099,11.5609,0;3.1162,11.7734,0;4.4036,10.6033,0;2.4378,11.0283,0;;-.3065,.9519,0;3.7318,9.8626,0;2.749,10.075,0;1.3131,.9519,0;3.7627,8.0328,0;2.7776,7.797,0;3.1014,5.1711,0;-.7143,8.7871,0;4.1857,8.9529,0;1.9732,8.4167,0;1.9588,9.4327,0;2.5684,6.8191,0;2.8922,4.1933,0;.2577,9.0218,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;2.3591,5.8413,0;4.0529,5.4789,0;-1.4037,9.5115,0;-.9971,7.8279,0;.5007,1.5426,0;4.4353,11.9309,0;2.9638,12.2496,0;4.8922,10.497,0;1.949,11.1333,0;-.2944,-.4041,0;-.7821,1.1062,0;4.0799,7.6463,0;4.5718,9.2706,0;4.5817,8.6477,0;1.7634,7.9629,0;1.4841,8.5207,0;1.7369,9.8807,0;3.0573,6.7145,0;2.0794,6.9237,0;3.3811,4.0887,0;2.4033,4.2979,0;.1403,9.5079,0;.3751,8.5358,0;3.1719,3.1108,0;2.1941,3.32,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;1.8834,5.6874,0;-1.4831,7.7105,0;
Duplicates	CHEMBL110039_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110039_s0.sdf