CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190689 (2532936)

Formula C₁₈H₁₆FNO₂

MW 297.33

InChIKey GYQAURZSZKKZHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.3445

PSA 29.54

MR 85.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.80321

PM7_Total_Energy_ev -3668.53699

PM7_Electronic_Energy_ev -26164.52305

PM7_Dipole_Debye 6.61767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 303.43

PM7_COSMO_Volue_cubic_ang 345.44

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.368533363363363

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

SMILES c1ccc2c(c1)CC3N2C(=O)CC3c4ccc(c(c4)F)OC

Canonical_SMILES COc1ccc(cc1F)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1

InChI 1/C18H16FNO2/c1-22-17-7-6-11(8-14(17)19)13-10-18(21)20-15-5-3-2-4-12(15)9-16(13)20/h2-8,13,16H,9-10H2,1H3

InChI_3D 1S/C18H16FNO2/c1-22-17-7-6-11(8-14(17)19)13-10-18(21)20-15-5-3-2-4-12(15)9-16(13)20/h2-8,13,16H,9-10H2,1H3/t13-,16+/m0/s1

AuxInfo 1/0/N:18,1,2,3,5,4,6,7,14,15,8,9,16,12,10,17,11,13,22,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;s9;s13;s8s15;s14s16;;s10s13s17;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;.0051,1.0055,0;.8635,-.5043,0;6.5743,.1966,0;.8736,1.5067,0;7.5688,.3011,0;6.388,1.9217,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.975,1.2205,0;7.3867,2.0355,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.5573,.5159,0;2.6984,1.3061,0;2.9706,3.0688,0;8.9696,1.325,0;7.7908,2.9502,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;6.3722,-.2608,0;.8754,2.0067,0;7.8633,-.103,0;6.0918,2.3245,0;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;9.9618,.8097,0;9.1528,.222,0;9.8511,.1113,0;

Duplicates CHEMBL5190689;CHEMBL5191192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.sdf

Formula	C₁₈H₁₆FNO₂
MW	297.33
InChIKey	GYQAURZSZKKZHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.3445
PSA	29.54
MR	85.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.80321
PM7_Total_Energy_ev	-3668.53699
PM7_Electronic_Energy_ev	-26164.52305
PM7_Dipole_Debye	6.61767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	303.43
PM7_COSMO_Volue_cubic_ang	345.44
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.368533363363363
OPENEYE_Name	(3~{S},3~{a}~{R})-3-(3-fluoro-4-methoxy-phenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc2c(c1)CC3N2C(=O)CC3c4ccc(c(c4)F)OC
Canonical_SMILES	COc1ccc(cc1F)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI	1/C18H16FNO2/c1-22-17-7-6-11(8-14(17)19)13-10-18(21)20-15-5-3-2-4-12(15)9-16(13)20/h2-8,13,16H,9-10H2,1H3
InChI_3D	1S/C18H16FNO2/c1-22-17-7-6-11(8-14(17)19)13-10-18(21)20-15-5-3-2-4-12(15)9-16(13)20/h2-8,13,16H,9-10H2,1H3/t13-,16+/m0/s1
AuxInfo	1/0/N:18,1,2,3,5,4,6,7,14,15,8,9,16,12,10,17,11,13,22,19,20,21/rA:38cCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;s9;s13;s8s15;s14s16;;s10s13s17;d13;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;.0051,1.0055,0;.8635,-.5043,0;6.5743,.1966,0;.8736,1.5067,0;7.5688,.3011,0;6.388,1.9217,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.975,1.2205,0;7.3867,2.0355,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;9.5573,.5159,0;2.6984,1.3061,0;2.9706,3.0688,0;8.9696,1.325,0;7.7908,2.9502,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;6.3722,-.2608,0;.8754,2.0067,0;7.8633,-.103,0;6.0918,2.3245,0;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;9.9618,.8097,0;9.1528,.222,0;9.8511,.1113,0;
Duplicates	CHEMBL5190689;CHEMBL5191192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190689.sdf