CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100277 (297)

Formula C₂₁H₂₀N₄O₄S

MW 424.47

InChIKey DPCXVOPNKMKKHC-VCUSAESDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.1228

PSA 148.66

MR 116.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.93406

PM7_Total_Energy_ev -4952.28156

PM7_Electronic_Energy_ev -37659.62043

PM7_Dipole_Debye 7.65524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 438.46

PM7_COSMO_Volue_cubic_ang 485.41

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.105865336107958

OPENEYE_Name 2-[2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]thiazol-4-yl]acetic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3nc(cs3)CC(=O)O

Canonical_SMILES O=C(Nc1scc(n1)CC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)/f/h22,24-25,27H

InChI_3D 1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)

AuxInfo 1/1/N:19,1,2,3,6,4,5,7,8,20,21,9,11,10,12,14,13,16,17,18,15,23,22,24,25,26,27,29,28,30/E:(6,7)(8,9)(27,28)/F:19,1,2,3,6,4,5,7,8,20,21,9,11,10,12,14,13,16,17,18,15,23,22,24,25,26,29,27,28,30/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s10s16;s14s17;s14d15;s12s18;s13s18;s15s16;d16;d17;d18;s17;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s29;/rC:-5.8032,5.031,0;-5.0629,4.3587,0;-5.5969,6.0095,0;1.2013,4.555,0;.0387,3.2672,0;-4.1065,4.668,0;.4552,5.2286,0;-.7075,3.9408,0;-.3065,.9519,0;.9893,3.5778,0;-4.6404,6.3188,0;-.503,4.925,0;-3.8904,5.6497,0;;1.3131,.9519,0;2.4738,2.2375,0;-1.1777,-1.6165,0;-2.1967,5.2873,0;-4.4341,7.2973,0;1.7315,2.9076,0;-.5889,-.8082,0;1.0014,0,0;-1.2452,5.5951,0;-2.9389,5.9574,0;2.2646,1.2597,0;3.4252,2.5453,0;-2.1721,-1.5106,0;-2.4059,4.3095,0;-.7722,-2.5306,0;.5007,1.5426,0;-6.279,4.8771,0;-5.1682,3.8699,0;-5.9685,6.344,0;1.6773,4.7082,0;-.0652,2.7781,0;-3.7364,4.3319,0;.5612,5.7173,0;-1.1827,3.7856,0;-.7821,1.1062,0;-3.9449,7.1942,0;-4.9234,7.4005,0;-4.331,7.7866,0;1.3965,2.5365,0;2.0666,3.2788,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.1406,6.084,0;-2.8343,6.4464,0;2.6357,.9246,0;-1.0666,-2.9347,0;

Duplicates CHEMBL100277

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.sdf

Formula	C₂₁H₂₀N₄O₄S
MW	424.47
InChIKey	DPCXVOPNKMKKHC-VCUSAESDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.1228
PSA	148.66
MR	116.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.93406
PM7_Total_Energy_ev	-4952.28156
PM7_Electronic_Energy_ev	-37659.62043
PM7_Dipole_Debye	7.65524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	438.46
PM7_COSMO_Volue_cubic_ang	485.41
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.105865336107958
OPENEYE_Name	2-[2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]thiazol-4-yl]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3nc(cs3)CC(=O)O
Canonical_SMILES	O=C(Nc1scc(n1)CC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)/f/h22,24-25,27H
InChI_3D	1S/C21H20N4O4S/c1-13-4-2-3-5-17(13)24-20(29)22-15-8-6-14(7-9-15)10-18(26)25-21-23-16(12-30-21)11-19(27)28/h2-9,12H,10-11H2,1H3,(H,27,28)(H2,22,24,29)(H,23,25,26)
AuxInfo	1/1/N:19,1,2,3,6,4,5,7,8,20,21,9,11,10,12,14,13,16,17,18,15,23,22,24,25,26,27,29,28,30/E:(6,7)(8,9)(27,28)/F:19,1,2,3,6,4,5,7,8,20,21,9,11,10,12,14,13,16,17,18,15,23,22,24,25,26,29,27,28,30/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s10s16;s14s17;s14d15;s12s18;s13s18;s15s16;d16;d17;d18;s17;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s29;/rC:-5.8032,5.031,0;-5.0629,4.3587,0;-5.5969,6.0095,0;1.2013,4.555,0;.0387,3.2672,0;-4.1065,4.668,0;.4552,5.2286,0;-.7075,3.9408,0;-.3065,.9519,0;.9893,3.5778,0;-4.6404,6.3188,0;-.503,4.925,0;-3.8904,5.6497,0;;1.3131,.9519,0;2.4738,2.2375,0;-1.1777,-1.6165,0;-2.1967,5.2873,0;-4.4341,7.2973,0;1.7315,2.9076,0;-.5889,-.8082,0;1.0014,0,0;-1.2452,5.5951,0;-2.9389,5.9574,0;2.2646,1.2597,0;3.4252,2.5453,0;-2.1721,-1.5106,0;-2.4059,4.3095,0;-.7722,-2.5306,0;.5007,1.5426,0;-6.279,4.8771,0;-5.1682,3.8699,0;-5.9685,6.344,0;1.6773,4.7082,0;-.0652,2.7781,0;-3.7364,4.3319,0;.5612,5.7173,0;-1.1827,3.7856,0;-.7821,1.1062,0;-3.9449,7.1942,0;-4.9234,7.4005,0;-4.331,7.7866,0;1.3965,2.5365,0;2.0666,3.2788,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.1406,6.084,0;-2.8343,6.4464,0;2.6357,.9246,0;-1.0666,-2.9347,0;
Duplicates	CHEMBL100277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100277.sdf