CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13596 (11364)

Formula C₁₆H₁₁NO₃

MW 265.27

InChIKey XAPRFLSJBSXESP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

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 2.31

logP 3.3056

PSA 70.42

MR 76.1613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.17189

PM7_Total_Energy_ev -3184.9906

PM7_Electronic_Energy_ev -20997.34291

PM7_Dipole_Debye 2.27196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 273.46

PM7_COSMO_Volue_cubic_ang 295.39

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 4.005689021164021

OPENEYE_Name 3-hydroxy-2-phenyl-quinoline-4-carboxylic acid

SMILES c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)O)O

Canonical_SMILES OC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1

InChI 1/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)/f/h19H

InChI_3D 1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,11,10,13,12,15,14,16,17,19,18,20/E:(2,3)(6,7)(19,20)/F:1,3,4,2,5,7,8,6,9,11,10,13,12,15,14,16,17,19,20,18/E:(2,3)(6,7)/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d9s10;d12;s11s14;s12;s13d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;4.3437,-.5122,0;3.4615,-2.0101,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;4.3409,-1.0121,0;3.4588,-2.5101,0;

Duplicates DB13596

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.sdf

Formula	C₁₆H₁₁NO₃
MW	265.27
InChIKey	XAPRFLSJBSXESP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
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	2.31
logP	3.3056
PSA	70.42
MR	76.1613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.17189
PM7_Total_Energy_ev	-3184.9906
PM7_Electronic_Energy_ev	-20997.34291
PM7_Dipole_Debye	2.27196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	273.46
PM7_COSMO_Volue_cubic_ang	295.39
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	4.005689021164021
OPENEYE_Name	3-hydroxy-2-phenyl-quinoline-4-carboxylic acid
SMILES	c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)O)O
Canonical_SMILES	OC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1
InChI	1/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)/f/h19H
InChI_3D	1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,11,10,13,12,15,14,16,17,19,18,20/E:(2,3)(6,7)(19,20)/F:1,3,4,2,5,7,8,6,9,11,10,13,12,15,14,16,17,19,20,18/E:(2,3)(6,7)/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10;d9s10;d12;s11s14;s12;s13d15;d16;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;/rC:6.0999,2.4927,0;;6.0974,1.4926,0;5.238,2.9998,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;4.3437,-.5122,0;3.4615,-2.0101,0;6.5342,2.7404,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;4.3409,-1.0121,0;3.4588,-2.5101,0;
Duplicates	DB13596
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13596.sdf