CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100418_t1 (445)

Formula C₁₇H₁₁FNO₃

MW 296.28

InChIKey ZVNFWRUEDUKVTM-OOTSZXTRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.9613

PSA 70.16

MR 81.5075

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.30231

PM7_Total_Energy_ev -3776.39759

PM7_Electronic_Energy_ev -25087.94331

PM7_Dipole_Debye 8.96176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.34

PM7_LUMO_Energy_ev 1.706

PM7_COSMO_Area_square_ang 290.79

PM7_COSMO_Volue_cubic_ang 325.6

PM7_Electron_Affinity_ev -1.706

PM7_Ionization_Energy_ev 5.34

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -1.817

PM7_Electronigativity_ev 1.817

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 0.4685621629293216

OPENEYE_Name 2-[2-(2-fluorophenyl)-4-oxo-1~{H}-quinolin-8-yl]acetate

SMILES c1ccc(c(c1)c2cc(=O)c3cccc(c3[nH]2)CC(=O)[O-])F

Canonical_SMILES OC(=O)Cc1cccc2c1[nH]c(cc2=O)c1ccccc1F

InChI 1/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)/p-1/fC17H11FNO3/h19H/q-1

InChI_3D 1S/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,6,5,4,7,17,8,11,10,9,14,15,13,16,12,22,18,20,19,21/E:(21,22)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCNOOO-FHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4;d5;d6;d9s11;s8s9;d7s10;d8s10;;s11s16;s12s15;d16;d13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/rC:5.2246,2.9974,0;6.0909,2.4978,0;;.8707,-.4993,0;4.3559,2.502,0;0,1.0089,0;6.0885,1.4926,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;5.2198,.987,0;3.4848,1.0014,0;.8707,3.5185,0;.8707,2.5185,0;2.6125,1.5125,0;1.7367,4.0185,0;2.5983,-1.5053,0;.0047,4.0185,0;5.2174,-.013,0;5.2258,3.4974,0;6.5241,2.7474,0;-.4326,-.2506,0;.8712,-.9993,0;3.9238,2.7536,0;-.4338,1.2576,0;6.5216,1.2429,0;3.9121,-.2597,0;.3707,2.5185,0;1.3707,2.5185,0;2.614,2.0125,0;

Duplicates CHEMBL100418_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.sdf

Formula	C₁₇H₁₁FNO₃
MW	296.28
InChIKey	ZVNFWRUEDUKVTM-OOTSZXTRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.9613
PSA	70.16
MR	81.5075
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.30231
PM7_Total_Energy_ev	-3776.39759
PM7_Electronic_Energy_ev	-25087.94331
PM7_Dipole_Debye	8.96176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.34
PM7_LUMO_Energy_ev	1.706
PM7_COSMO_Area_square_ang	290.79
PM7_COSMO_Volue_cubic_ang	325.6
PM7_Electron_Affinity_ev	-1.706
PM7_Ionization_Energy_ev	5.34
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-1.817
PM7_Electronigativity_ev	1.817
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	0.4685621629293216
OPENEYE_Name	2-[2-(2-fluorophenyl)-4-oxo-1~{H}-quinolin-8-yl]acetate
SMILES	c1ccc(c(c1)c2cc(=O)c3cccc(c3[nH]2)CC(=O)[O-])F
Canonical_SMILES	OC(=O)Cc1cccc2c1[nH]c(cc2=O)c1ccccc1F
InChI	1/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)/p-1/fC17H11FNO3/h19H/q-1
InChI_3D	1S/C17H12FNO3/c18-13-7-2-1-5-11(13)14-9-15(20)12-6-3-4-10(8-16(21)22)17(12)19-14/h1-7,9H,8H2,(H,19,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,6,5,4,7,17,8,11,10,9,14,15,13,16,12,22,18,20,19,21/E:(21,22)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCNOOO-FHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;s4;d5;d6;d9s11;s8s9;d7s10;d8s10;;s11s16;s12s15;d16;d13;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/rC:5.2246,2.9974,0;6.0909,2.4978,0;;.8707,-.4993,0;4.3559,2.502,0;0,1.0089,0;6.0885,1.4926,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;5.2198,.987,0;3.4848,1.0014,0;.8707,3.5185,0;.8707,2.5185,0;2.6125,1.5125,0;1.7367,4.0185,0;2.5983,-1.5053,0;.0047,4.0185,0;5.2174,-.013,0;5.2258,3.4974,0;6.5241,2.7474,0;-.4326,-.2506,0;.8712,-.9993,0;3.9238,2.7536,0;-.4338,1.2576,0;6.5216,1.2429,0;3.9121,-.2597,0;.3707,2.5185,0;1.3707,2.5185,0;2.614,2.0125,0;
Duplicates	CHEMBL100418_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100418_t1.sdf