CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199036 (2541982)

Formula C₁₉H₁₈FNO₃

MW 327.36

InChIKey JGSJQQYEGMWVPH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.3531

PSA 38.77

MR 91.565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.45647

PM7_Total_Energy_ev -4113.61747

PM7_Electronic_Energy_ev -30908.62662

PM7_Dipole_Debye 3.22677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 322.33

PM7_COSMO_Volue_cubic_ang 381.08

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.4805949837436136

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

SMILES c1cc2c(c(c1)F)CC3N2C(=O)CC3c4cc(cc(c4)OC)OC

Canonical_SMILES COc1cc(cc(c1)OC)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F

InChI 1/C19H18FNO3/c1-23-12-6-11(7-13(8-12)24-2)14-10-19(22)21-17-5-3-4-16(20)15(17)9-18(14)21/h3-8,14,18H,9-10H2,1-2H3

InChI_3D 1S/C19H18FNO3/c1-23-12-6-11(7-13(8-12)24-2)14-10-19(22)21-17-5-3-4-16(20)15(17)9-18(14)21/h3-8,14,18H,9-10H2,1-2H3/t14-,18+/m0/s1

AuxInfo 1/0/N:18,19,1,3,2,4,5,6,14,15,7,10,11,16,8,12,9,17,13,24,20,21,22,23/E:(1,2)(6,7)(12,13)(23,24)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;;s2d8;s4d6;d5s6;d3s8;;s8;s13;s7s15;s14s16;;;s9s13s17;d13;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:.0051,1.0055,0;.8736,1.5067,0;;6.5743,.1966,0;6.388,1.9217,0;7.975,1.2205,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.5688,.3011,0;7.3867,2.0355,0;.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;9.1521,-.4012,0;7.2007,3.7575,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1577,-.5071,0;7.7908,2.9502,0;.8565,-1.5043,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;6.3722,-.2608,0;6.0918,2.3245,0;8.4723,1.2727,0;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;9.0992,.096,0;9.2051,-.8984,0;9.6493,-.3482,0;6.7971,3.4625,0;7.6044,4.0526,0;6.9057,4.1612,0;

Duplicates CHEMBL5199036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.sdf

Formula	C₁₉H₁₈FNO₃
MW	327.36
InChIKey	JGSJQQYEGMWVPH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.3531
PSA	38.77
MR	91.565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.45647
PM7_Total_Energy_ev	-4113.61747
PM7_Electronic_Energy_ev	-30908.62662
PM7_Dipole_Debye	3.22677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	322.33
PM7_COSMO_Volue_cubic_ang	381.08
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.4805949837436136
OPENEYE_Name	(3~{S},3~{a}~{R})-3-(3,5-dimethoxyphenyl)-5-fluoro-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1cc2c(c(c1)F)CC3N2C(=O)CC3c4cc(cc(c4)OC)OC
Canonical_SMILES	COc1cc(cc(c1)OC)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F
InChI	1/C19H18FNO3/c1-23-12-6-11(7-13(8-12)24-2)14-10-19(22)21-17-5-3-4-16(20)15(17)9-18(14)21/h3-8,14,18H,9-10H2,1-2H3
InChI_3D	1S/C19H18FNO3/c1-23-12-6-11(7-13(8-12)24-2)14-10-19(22)21-17-5-3-4-16(20)15(17)9-18(14)21/h3-8,14,18H,9-10H2,1-2H3/t14-,18+/m0/s1
AuxInfo	1/0/N:18,19,1,3,2,4,5,6,14,15,7,10,11,16,8,12,9,17,13,24,20,21,22,23/E:(1,2)(6,7)(12,13)(23,24)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;;s2d8;s4d6;d5s6;d3s8;;s8;s13;s7s15;s14s16;;;s9s13s17;d13;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:.0051,1.0055,0;.8736,1.5067,0;;6.5743,.1966,0;6.388,1.9217,0;7.975,1.2205,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.5688,.3011,0;7.3867,2.0355,0;.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;9.1521,-.4012,0;7.2007,3.7575,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1577,-.5071,0;7.7908,2.9502,0;.8565,-1.5043,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;6.3722,-.2608,0;6.0918,2.3245,0;8.4723,1.2727,0;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;9.0992,.096,0;9.2051,-.8984,0;9.6493,-.3482,0;6.7971,3.4625,0;7.6044,4.0526,0;6.9057,4.1612,0;
Duplicates	CHEMBL5199036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199036.sdf