CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13551 (11308)

Formula C₁₆H₁₁NO₂

MW 249.27

InChIKey YTRMTPPVNRALON-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.6

PSA 50.19

MR 74.1383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.44393

PM7_Total_Energy_ev -2889.71255

PM7_Electronic_Energy_ev -18580.23872

PM7_Dipole_Debye 0.88324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 269.28

PM7_COSMO_Volue_cubic_ang 288.97

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.872669771713461

OPENEYE_Name 2-phenylquinoline-4-carboxylic acid

SMILES c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O

Canonical_SMILES OC(=O)c1cc(nc2c1cccc2)c1ccccc1

InChI 1/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)/f/h18H

InChI_3D 1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,17,18,19/E:(2,3)(6,7)(18,19)/F:1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,17,19,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;s13;s14d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/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;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;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;3.9121,-.2597,0;3.4588,-2.5101,0;

Duplicates DB13551

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.sdf

Formula	C₁₆H₁₁NO₂
MW	249.27
InChIKey	YTRMTPPVNRALON-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.6
PSA	50.19
MR	74.1383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.44393
PM7_Total_Energy_ev	-2889.71255
PM7_Electronic_Energy_ev	-18580.23872
PM7_Dipole_Debye	0.88324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	269.28
PM7_COSMO_Volue_cubic_ang	288.97
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.872669771713461
OPENEYE_Name	2-phenylquinoline-4-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O
Canonical_SMILES	OC(=O)c1cc(nc2c1cccc2)c1ccccc1
InChI	1/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)/f/h18H
InChI_3D	1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,17,18,19/E:(2,3)(6,7)(18,19)/F:1,3,4,2,5,7,8,6,9,10,12,11,13,14,15,16,17,19,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s10s12;s13;s14d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/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;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;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;3.9121,-.2597,0;3.4588,-2.5101,0;
Duplicates	DB13551
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13551.sdf