CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03480 (3761)

Formula C₂₃H₁₆FNO₂

MW 357.38

InChIKey WYKKHJQZENLZID-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.15

logP 5.7145

PSA 50.19

MR 104.498

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.43069

PM7_Total_Energy_ev -4282.73483

PM7_Electronic_Energy_ev -31511.50347

PM7_Dipole_Debye 3.09195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev -1.644

PM7_COSMO_Area_square_ang 367.45

PM7_COSMO_Volue_cubic_ang 411.8

PM7_Electron_Affinity_ev 1.644

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.9122454972592013

OPENEYE_Name 6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid

SMILES c1ccc(cc1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1)C

InChI 1/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,9,11,10,12,18,14,15,16,20,13,19,17,21,22,27,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:23,1,2,3,4,5,6,7,8,9,11,10,12,18,14,15,16,20,13,19,17,21,22,27,24,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7s14;s8d9;d13;s17;s10s13;s11d12;s16d18;s17;s18;d19s21;d22;s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s26;/rC:9.3665,4.3555,0;9.364,3.3554,0;8.5046,4.8626,0;8.4908,2.8575,0;7.6314,4.3647,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;7.6201,3.3596,0;6.7514,2.8642,0;5.005,1.8683,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.5983,-1.5053,0;4.9911,-.8908,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.8653,-.5013,0;9.8008,4.6032,0;9.7961,3.1038,0;8.5079,5.3626,0;8.4896,2.3575,0;7.2004,4.6182,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;3.4588,-2.5101,0;

Duplicates DB03480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.sdf

Formula	C₂₃H₁₆FNO₂
MW	357.38
InChIKey	WYKKHJQZENLZID-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.15
logP	5.7145
PSA	50.19
MR	104.498
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.43069
PM7_Total_Energy_ev	-4282.73483
PM7_Electronic_Energy_ev	-31511.50347
PM7_Dipole_Debye	3.09195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	-1.644
PM7_COSMO_Area_square_ang	367.45
PM7_COSMO_Volue_cubic_ang	411.8
PM7_Electron_Affinity_ev	1.644
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.9122454972592013
OPENEYE_Name	6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1)C
InChI	1/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,9,11,10,12,18,14,15,16,20,13,19,17,21,22,27,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:23,1,2,3,4,5,6,7,8,9,11,10,12,18,14,15,16,20,13,19,17,21,22,27,24,26,25/E:(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;s12;d4s5;s6d7s14;s8d9;d13;s17;s10s13;s11d12;s16d18;s17;s18;d19s21;d22;s22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s26;/rC:9.3665,4.3555,0;9.364,3.3554,0;8.5046,4.8626,0;8.4908,2.8575,0;7.6314,4.3647,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;7.6201,3.3596,0;6.7514,2.8642,0;5.005,1.8683,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.5983,-1.5053,0;4.9911,-.8908,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.8653,-.5013,0;9.8008,4.6032,0;9.7961,3.1038,0;8.5079,5.3626,0;8.4896,2.3575,0;7.2004,4.6182,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;3.4588,-2.5101,0;
Duplicates	DB03480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03480.sdf