CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194047 (2536615)

Formula C₂₄H₂₀FNO₂

MW 373.43

InChIKey GDZBDLIWFHVBMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

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 4.23

logP 4.9149

PSA 29.54

MR 109.56

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.54056

PM7_Total_Energy_ev -4459.37194

PM7_Electronic_Energy_ev -34607.4729

PM7_Dipole_Debye 2.516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 391.75

PM7_COSMO_Volue_cubic_ang 441.94

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.4897741215354285

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

SMILES c1ccc(cc1)COc2cccc(c2)C3CC(=O)N4C3Cc5c4cccc5F

Canonical_SMILES O=C1C[C@@H]([C@@H]2N1c1cccc(c1C2)F)c1cccc(c1)OCc1ccccc1

InChI 1/C24H20FNO2/c25-21-10-5-11-22-20(21)13-23-19(14-24(27)26(22)23)17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2

InChI_3D 1S/C24H20FNO2/c25-21-10-5-11-22-20(21)13-23-19(14-24(27)26(22)23)17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2/t19-,23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,10,11,9,12,20,21,24,15,13,17,22,14,18,16,23,19,28,25,26,27/E:(2,3)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s4;s5;;s6d12;;d7s8;s9d14;d10s12;d11s14;;s14;s19;s13s21;s20s22;s15;s16s19s23;d19;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s24;/rC:12.1554,-.0661,0;11.7565,-.9832,0;11.5652,.7412,0;7.3796,2.0301,0;.0051,1.0055,0;6.3859,1.917,0;10.7575,-1.094,0;10.5662,.6304,0;.8736,1.5067,0;7.9751,1.2203,0;;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;10.1572,-.2878,0;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;9.1633,-.398,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;.8565,-1.5043,0;12.6523,-.011,0;12.0533,-1.3856,0;11.7666,1.1989,0;7.5796,2.4883,0;-.4273,1.2566,0;6.0897,2.3198,0;10.5581,-1.5525,0;10.2711,1.0341,0;.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;9.2184,-.895,0;9.1082,.0989,0;

Duplicates CHEMBL5194047;CHEMBL5195242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.sdf

Formula	C₂₄H₂₀FNO₂
MW	373.43
InChIKey	GDZBDLIWFHVBMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
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	4.23
logP	4.9149
PSA	29.54
MR	109.56
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.54056
PM7_Total_Energy_ev	-4459.37194
PM7_Electronic_Energy_ev	-34607.4729
PM7_Dipole_Debye	2.516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	391.75
PM7_COSMO_Volue_cubic_ang	441.94
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.4897741215354285
OPENEYE_Name	(3~{R},3~{a}~{R})-3-(3-benzyloxyphenyl)-5-fluoro-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc(cc1)COc2cccc(c2)C3CC(=O)N4C3Cc5c4cccc5F
Canonical_SMILES	O=C1C[C@@H]([C@@H]2N1c1cccc(c1C2)F)c1cccc(c1)OCc1ccccc1
InChI	1/C24H20FNO2/c25-21-10-5-11-22-20(21)13-23-19(14-24(27)26(22)23)17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2
InChI_3D	1S/C24H20FNO2/c25-21-10-5-11-22-20(21)13-23-19(14-24(27)26(22)23)17-8-4-9-18(12-17)28-15-16-6-2-1-3-7-16/h1-12,19,23H,13-15H2/t19-,23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,10,11,9,12,20,21,24,15,13,17,22,14,18,16,23,19,28,25,26,27/E:(2,3)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s4;s5;;s6d12;;d7s8;s9d14;d10s12;d11s14;;s14;s19;s13s21;s20s22;s15;s16s19s23;d19;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s23;s24;s24;/rC:12.1554,-.0661,0;11.7565,-.9832,0;11.5652,.7412,0;7.3796,2.0301,0;.0051,1.0055,0;6.3859,1.917,0;10.7575,-1.094,0;10.5662,.6304,0;.8736,1.5067,0;7.9751,1.2203,0;;6.5773,.1924,0;5.9818,1.0022,0;1.7415,-.0079,0;10.1572,-.2878,0;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;9.1633,-.398,0;2.6984,1.3061,0;2.9706,3.0688,0;8.1694,-.5083,0;.8565,-1.5043,0;12.6523,-.011,0;12.0533,-1.3856,0;11.7666,1.1989,0;7.5796,2.4883,0;-.4273,1.2566,0;6.0897,2.3198,0;10.5581,-1.5525,0;10.2711,1.0341,0;.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;9.2184,-.895,0;9.1082,.0989,0;
Duplicates	CHEMBL5194047;CHEMBL5195242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194047.sdf