CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104136_m2 (4273)

Formula C₂₄H₁₅FNO₂S

MW 400.45

InChIKey BQRBKNATOFNJTH-JKJNKARWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.05

logP 6.3202

PSA 75.49

MR 114.264

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.15573

PM7_Total_Energy_ev -4571.26501

PM7_Electronic_Energy_ev -34726.52131

PM7_Dipole_Debye 19.67698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.616

PM7_LUMO_Energy_ev 1.27

PM7_COSMO_Area_square_ang 390.16

PM7_COSMO_Volue_cubic_ang 444.53

PM7_Electron_Affinity_ev -1.27

PM7_Ionization_Energy_ev 5.616

PM7_Energy_Gap_ev 6.886

PM7_Global_Hardness_ev 3.443

PM7_Global_Softness_ev 0.2904443799012489

PM7_Chemical_Potential_ev -2.173

PM7_Electronigativity_ev 2.173

PM7_Back_Donation_Energy_ev -0.86075

PM7_Electrophilicity_ev 0.6857288701713622

OPENEYE_Name 9-fluoro-3-(m-tolyl)-6~{H}-thiochromeno[4,3-b]quinoline-7-carboxylate

SMILES c1cc(cc(c1)C)c2ccc-3c(c2)SCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2SC1)c1cccc(c1)C

InChI 1/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)6-8-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)/p-1/fC24H15FNO2S/q-1

InChI_3D 1S/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)6-8-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)

AuxInfo 1/1/N:24,1,5,2,3,7,4,6,9,10,8,23,17,12,13,19,14,11,16,18,20,15,21,22,28,25,26,27,29/E:(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s2d9;s3d10s12;s4;d11;s15;d5s9;s6s11;s7d8;s10d14;s14d16;s15;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s24;/rC:3.2583,.843,0;2.3856,.3546,0;-.874,.5136,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;1.534,1.8664,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;1.5234,.8612,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;2.4173,3.3648,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-.8964,-2.5132,0;3.6883,.5878,0;2.3804,-.1454,0;-.8696,1.0136,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;1.1029,2.1196,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;

Duplicates CHEMBL104136_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.sdf

Formula	C₂₄H₁₅FNO₂S
MW	400.45
InChIKey	BQRBKNATOFNJTH-JKJNKARWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.05
logP	6.3202
PSA	75.49
MR	114.264
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.15573
PM7_Total_Energy_ev	-4571.26501
PM7_Electronic_Energy_ev	-34726.52131
PM7_Dipole_Debye	19.67698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.616
PM7_LUMO_Energy_ev	1.27
PM7_COSMO_Area_square_ang	390.16
PM7_COSMO_Volue_cubic_ang	444.53
PM7_Electron_Affinity_ev	-1.27
PM7_Ionization_Energy_ev	5.616
PM7_Energy_Gap_ev	6.886
PM7_Global_Hardness_ev	3.443
PM7_Global_Softness_ev	0.2904443799012489
PM7_Chemical_Potential_ev	-2.173
PM7_Electronigativity_ev	2.173
PM7_Back_Donation_Energy_ev	-0.86075
PM7_Electrophilicity_ev	0.6857288701713622
OPENEYE_Name	9-fluoro-3-(m-tolyl)-6~{H}-thiochromeno[4,3-b]quinoline-7-carboxylate
SMILES	c1cc(cc(c1)C)c2ccc-3c(c2)SCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2SC1)c1cccc(c1)C
InChI	1/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)6-8-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)/p-1/fC24H15FNO2S/q-1
InChI_3D	1S/C24H16FNO2S/c1-13-3-2-4-14(9-13)15-5-7-17-21(10-15)29-12-19-22(24(27)28)18-11-16(25)6-8-20(18)26-23(17)19/h2-11H,12H2,1H3,(H,27,28)
AuxInfo	1/1/N:24,1,5,2,3,7,4,6,9,10,8,23,17,12,13,19,14,11,16,18,20,15,21,22,28,25,26,27,29/E:(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;;;;s8;s2d9;s3d10s12;s4;d11;s15;d5s9;s6s11;s7d8;s10d14;s14d16;s15;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s24;/rC:3.2583,.843,0;2.3856,.3546,0;-.874,.5136,0;-1.7588,.0143,0;3.2689,1.8481,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;1.534,1.8664,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;1.5234,.8612,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;2.4068,2.3649,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;2.4173,3.3648,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-.8964,-2.5132,0;3.6883,.5878,0;2.3804,-.1454,0;-.8696,1.0136,0;-2.1902,.267,0;3.7052,2.0922,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;1.1029,2.1196,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;2.9173,3.3596,0;1.9173,3.3701,0;2.4226,3.8648,0;
Duplicates	CHEMBL104136_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104136_m2.sdf