CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192486 (2534870)

Formula C₁₇H₁₄FNO₂

MW 283.3

InChIKey FHFVBOAXRVWSNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.0415

PSA 40.54

MR 80.604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.89625

PM7_Total_Energy_ev -3519.18318

PM7_Electronic_Energy_ev -24397.54248

PM7_Dipole_Debye 2.75813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 283

PM7_COSMO_Volue_cubic_ang 323.07

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.4987100928074244

OPENEYE_Name (3~{S},3~{a}~{R})-5-fluoro-3-(3-hydroxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

SMILES c1cc(cc(c1)O)C2CC(=O)N3C2Cc4c3cccc4F

Canonical_SMILES Oc1cccc(c1)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F

InChI 1/C17H14FNO2/c18-14-5-2-6-15-13(14)8-16-12(9-17(21)19(15)16)10-3-1-4-11(20)7-10/h1-7,12,16,20H,8-9H2

InChI_3D 1S/C17H14FNO2/c18-14-5-2-6-15-13(14)8-16-12(9-17(21)19(15)16)10-3-1-4-11(20)7-10/h1-7,12,16,20H,8-9H2/t12-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,14,15,8,11,16,9,12,10,17,13,21,18,20,19/rA:35cCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;;s4d9;d5s7;d6s9;;s9;s13;s8s15;s14s16;s10s13s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s20;/rC:7.3796,2.0301,0;.0051,1.0055,0;6.3859,1.917,0;.8736,1.5067,0;7.9751,1.2203,0;;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.577,.2973,0;.8635,-.5043,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;.8565,-1.5043,0;7.5796,2.4883,0;-.4273,1.2566,0;6.0897,2.3198,0;.8754,2.0067,0;8.4719,1.2769,0;-.4343,-.2478,0;6.3752,-.2649,0;3.1296,-.5696,0;2.493,-.776,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;2.7908,.497,0;8.6664,-.4532,0;

Duplicates CHEMBL5192486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.sdf

Formula	C₁₇H₁₄FNO₂
MW	283.3
InChIKey	FHFVBOAXRVWSNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.0415
PSA	40.54
MR	80.604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.89625
PM7_Total_Energy_ev	-3519.18318
PM7_Electronic_Energy_ev	-24397.54248
PM7_Dipole_Debye	2.75813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	283
PM7_COSMO_Volue_cubic_ang	323.07
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.4987100928074244
OPENEYE_Name	(3~{S},3~{a}~{R})-5-fluoro-3-(3-hydroxyphenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1cc(cc(c1)O)C2CC(=O)N3C2Cc4c3cccc4F
Canonical_SMILES	Oc1cccc(c1)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F
InChI	1/C17H14FNO2/c18-14-5-2-6-15-13(14)8-16-12(9-17(21)19(15)16)10-3-1-4-11(20)7-10/h1-7,12,16,20H,8-9H2
InChI_3D	1S/C17H14FNO2/c18-14-5-2-6-15-13(14)8-16-12(9-17(21)19(15)16)10-3-1-4-11(20)7-10/h1-7,12,16,20H,8-9H2/t12-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,14,15,8,11,16,9,12,10,17,13,21,18,20,19/rA:35cCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3d7;;s4d9;d5s7;d6s9;;s9;s13;s8s15;s14s16;s10s13s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s20;/rC:7.3796,2.0301,0;.0051,1.0055,0;6.3859,1.917,0;.8736,1.5067,0;7.9751,1.2203,0;;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.577,.2973,0;.8635,-.5043,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;.8565,-1.5043,0;7.5796,2.4883,0;-.4273,1.2566,0;6.0897,2.3198,0;.8754,2.0067,0;8.4719,1.2769,0;-.4343,-.2478,0;6.3752,-.2649,0;3.1296,-.5696,0;2.493,-.776,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;2.7908,.497,0;8.6664,-.4532,0;
Duplicates	CHEMBL5192486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192486.sdf