CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13432 (11178)

Formula C₁₇H₁₃ClN₂O₂

MW 312.75

InChIKey XVUQHFRQHBLHQD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.8198

PSA 55.12

MR 85.5548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.2065

PM7_Total_Energy_ev -3492.29088

PM7_Electronic_Energy_ev -24109.85287

PM7_Dipole_Debye 4.84289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 321.07

PM7_COSMO_Volue_cubic_ang 358.76

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.9236326923076925

OPENEYE_Name 2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]acetic acid

SMILES c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Cl)CC(=O)O

Canonical_SMILES OC(=O)Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1

InChI 1/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/f/h21H

InChI_3D 1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,14,13,16,15,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:1,2,3,6,7,4,5,8,9,17,10,11,12,14,13,16,15,22,18,19,21,20/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d10;d6s7;s8d9;s11s12;;s12s16;d15;s10s13s18;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s21;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.0148,.5903,0;2.4809,2.2411,0;-2.9548,.899,0;-2.4193,2.5493,0;1.0015,0,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;-.3065,.9518,0;-1.1777,-1.6165,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-2.1721,-1.5107,0;-.7722,-2.5306,0;-4.1211,2.1895,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.9116,.101,0;2.1108,2.5773,0;-3.3252,.5632,0;-2.522,3.0387,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.0666,-2.9347,0;

Duplicates DB13432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.sdf

Formula	C₁₇H₁₃ClN₂O₂
MW	312.75
InChIKey	XVUQHFRQHBLHQD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.8198
PSA	55.12
MR	85.5548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.2065
PM7_Total_Energy_ev	-3492.29088
PM7_Electronic_Energy_ev	-24109.85287
PM7_Dipole_Debye	4.84289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	321.07
PM7_COSMO_Volue_cubic_ang	358.76
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.9236326923076925
OPENEYE_Name	2-[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]acetic acid
SMILES	c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Cl)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
InChI	1/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/f/h21H
InChI_3D	1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,17,10,11,12,14,13,16,15,22,18,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:1,2,3,6,7,4,5,8,9,17,10,11,12,14,13,16,15,22,18,19,21,20/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d10;d6s7;s8d9;s11s12;;s12s16;d15;s10s13s18;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s21;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;-1.9986,.5888,0;-1.4632,2.2391,0;3.0148,.5903,0;2.4809,2.2411,0;-2.9548,.899,0;-2.4193,2.5493,0;1.0015,0,0;-1.2577,1.2604,0;;2.2648,1.2595,0;-3.1699,1.8809,0;-.3065,.9518,0;-1.1777,-1.6165,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-2.1721,-1.5107,0;-.7722,-2.5306,0;-4.1211,2.1895,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.9116,.101,0;2.1108,2.5773,0;-3.3252,.5632,0;-2.522,3.0387,0;1.2949,-.4049,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.0666,-2.9347,0;
Duplicates	DB13432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13432.sdf