CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04867 (5217)

Formula C₂₀H₁₄ClN₃O₃S

MW 411.86

InChIKey ILNRQFBVVQUOLP-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.8281

PSA 112.46

MR 110.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.67867

PM7_Total_Energy_ev -4532.20427

PM7_Electronic_Energy_ev -34669.08273

PM7_Dipole_Debye 2.62678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 393.63

PM7_COSMO_Volue_cubic_ang 444.98

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.196390494808358

OPENEYE_Name 2-[2-[[4-(2-chlorophenyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid

SMILES c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl

Canonical_SMILES OC(=O)Cn1c(cc2c1cccc2)C(=O)Nc1scc(n1)c1ccccc1Cl

InChI 1/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)/f/h23,25H

InChI_3D 1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,9,20,10,11,12,14,15,13,16,19,18,17,28,21,23,22,25,26,24,27/E:(25,26)/F:1,2,4,3,5,6,8,7,9,20,10,11,12,14,15,13,16,19,18,17,28,21,23,22,26,25,24,27/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6;d7s11;d8s12;d10s12;d9;;s16;;s19;s15d17;s13s16s20;s17s18;d18;d19;s19;s10s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;s26;/rC:;8.8379,4.0452,0;0,1.0058,0;9.7539,3.6439,0;.868,-.4978,0;8.0289,3.4574,0;.868,1.5138,0;9.862,2.6445,0;2.6938,-.3125,0;7.3268,.8701,0;1.736,-.0012,0;8.137,2.458,0;1.736,1.0058,0;9.0541,2.0465,0;7.328,1.8701,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;6.3752,2.1783,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7858,-.3636,0;4.29,3.4269,0;2.6427,3.9622,0;6.377,.5565,0;9.1616,1.0523,0;-.4327,-.2506,0;8.7842,4.5423,0;-.4337,1.2545,0;10.1571,3.9396,0;.8677,-.9978,0;7.5719,3.66,0;.868,2.0138,0;10.3199,2.4439,0;2.8483,-.788,0;7.7318,.5769,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5357,1.8014,0;2.7972,4.4377,0;

Duplicates DB04867

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.sdf

Formula	C₂₀H₁₄ClN₃O₃S
MW	411.86
InChIKey	ILNRQFBVVQUOLP-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.8281
PSA	112.46
MR	110.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.67867
PM7_Total_Energy_ev	-4532.20427
PM7_Electronic_Energy_ev	-34669.08273
PM7_Dipole_Debye	2.62678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	393.63
PM7_COSMO_Volue_cubic_ang	444.98
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.196390494808358
OPENEYE_Name	2-[2-[[4-(2-chlorophenyl)thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid
SMILES	c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl
Canonical_SMILES	OC(=O)Cn1c(cc2c1cccc2)C(=O)Nc1scc(n1)c1ccccc1Cl
InChI	1/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)/f/h23,25H
InChI_3D	1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,9,20,10,11,12,14,15,13,16,19,18,17,28,21,23,22,25,26,24,27/E:(25,26)/F:1,2,4,3,5,6,8,7,9,20,10,11,12,14,15,13,16,19,18,17,28,21,23,22,26,25,24,27/rA:42nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6;d7s11;d8s12;d10s12;d9;;s16;;s19;s15d17;s13s16s20;s17s18;d18;d19;s19;s10s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;s26;/rC:;8.8379,4.0452,0;0,1.0058,0;9.7539,3.6439,0;.868,-.4978,0;8.0289,3.4574,0;.868,1.5138,0;9.862,2.6445,0;2.6938,-.3125,0;7.3268,.8701,0;1.736,-.0012,0;8.137,2.458,0;1.736,1.0058,0;9.0541,2.0465,0;7.328,1.8701,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;6.3752,2.1783,0;2.6938,1.3169,0;4.7857,1.3684,0;4.7858,-.3636,0;4.29,3.4269,0;2.6427,3.9622,0;6.377,.5565,0;9.1616,1.0523,0;-.4327,-.2506,0;8.7842,4.5423,0;-.4337,1.2545,0;10.1571,3.9396,0;.8677,-.9978,0;7.5719,3.66,0;.868,2.0138,0;10.3199,2.4439,0;2.8483,-.788,0;7.7318,.5769,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5357,1.8014,0;2.7972,4.4377,0;
Duplicates	DB04867
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04867.sdf