CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14775 (12021)

Formula C₁₆H₁₀ClNO₃

MW 299.71

InChIKey BXSZILNGNMDGSL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.959

PSA 70.42

MR 81.1713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.94655

PM7_Total_Energy_ev -3438.80661

PM7_Electronic_Energy_ev -21856.35827

PM7_Dipole_Debye 3.88858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 297.85

PM7_COSMO_Volue_cubic_ang 323.99

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.6881332559339524

OPENEYE_Name 3-chloro-4-(6-hydroxy-2-quinolyl)benzoic acid

SMILES c1cc(nc2c1cc(cc2)O)c3ccc(cc3Cl)C(=O)O

Canonical_SMILES Oc1ccc2c(c1)ccc(n2)c1ccc(cc1Cl)C(=O)O

InChI 1/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)/f/h20H

InChI_3D 1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)

AuxInfo 1/1/N:3,1,5,2,6,4,7,8,9,11,13,10,14,12,15,16,21,17,19,18,20/E:(20,21)/F:3,1,5,2,6,4,7,8,9,11,13,10,14,12,15,16,21,17,19,20,18/rA:31nCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:;d2;;d4;d1;;;s1s7;s2;s3d8;s4d9;s5d7;s8d10;s6s10;s11;s12d15;d16;s13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:2.6039,-.5053,0;5.2198,.987,0;6.0885,1.4823,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;5.2334,2.9921,0;1.7371,0,0;4.3535,1.4968,0;6.0997,2.4823,0;1.7414,1.0089,0;;4.3559,2.5019,0;3.4848,1.0014,0;6.9706,2.9738,0;2.6125,1.5125,0;7.8317,2.4654,0;-.8653,-.5013,0;6.9803,3.9738,0;3.494,3.0091,0;2.6011,-1.0053,0;5.2164,.487,0;6.5195,1.2287,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;5.239,3.4921,0;-.8646,-1.0013,0;7.4157,4.2196,0;

Duplicates DB14775

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.sdf

Formula	C₁₆H₁₀ClNO₃
MW	299.71
InChIKey	BXSZILNGNMDGSL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.959
PSA	70.42
MR	81.1713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.94655
PM7_Total_Energy_ev	-3438.80661
PM7_Electronic_Energy_ev	-21856.35827
PM7_Dipole_Debye	3.88858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	297.85
PM7_COSMO_Volue_cubic_ang	323.99
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.6881332559339524
OPENEYE_Name	3-chloro-4-(6-hydroxy-2-quinolyl)benzoic acid
SMILES	c1cc(nc2c1cc(cc2)O)c3ccc(cc3Cl)C(=O)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(n2)c1ccc(cc1Cl)C(=O)O
InChI	1/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)/f/h20H
InChI_3D	1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)
AuxInfo	1/1/N:3,1,5,2,6,4,7,8,9,11,13,10,14,12,15,16,21,17,19,18,20/E:(20,21)/F:3,1,5,2,6,4,7,8,9,11,13,10,14,12,15,16,21,17,19,20,18/rA:31nCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHH/rB:;d2;;d4;d1;;;s1s7;s2;s3d8;s4d9;s5d7;s8d10;s6s10;s11;s12d15;d16;s13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;/rC:2.6039,-.5053,0;5.2198,.987,0;6.0885,1.4823,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;5.2334,2.9921,0;1.7371,0,0;4.3535,1.4968,0;6.0997,2.4823,0;1.7414,1.0089,0;;4.3559,2.5019,0;3.4848,1.0014,0;6.9706,2.9738,0;2.6125,1.5125,0;7.8317,2.4654,0;-.8653,-.5013,0;6.9803,3.9738,0;3.494,3.0091,0;2.6011,-1.0053,0;5.2164,.487,0;6.5195,1.2287,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;5.239,3.4921,0;-.8646,-1.0013,0;7.4157,4.2196,0;
Duplicates	DB14775
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14775.sdf