CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199729 (2542721)

Formula C₁₇H₁₄FNO

MW 267.3

InChIKey GVMCIVOOKCKTQA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.3359

PSA 20.31

MR 78.581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.33487

PM7_Total_Energy_ev -3223.76938

PM7_Electronic_Energy_ev -21970.44476

PM7_Dipole_Debye 3.98306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 275.11

PM7_COSMO_Volue_cubic_ang 313.41

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.429704219887788

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

SMILES c1ccc2c(c1)CC3N2C(=O)CC3c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1

InChI 1/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2

InChI_3D 1S/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2/t14-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,14,15,9,10,12,16,11,17,13,20,18,19/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;s10;s13;s9s15;s14s16;s11s13s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;/rC:;.0051,1.0055,0;.8635,-.5043,0;6.382,1.9187,0;6.5707,.194,0;.8736,1.5067,0;7.3812,2.0281,0;7.57,.3034,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.9803,1.221,0;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;8.9743,1.3298,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;6.0857,2.3215,0;6.3687,-.2633,0;.8754,2.0067,0;7.5812,2.4863,0;7.8644,-.1007,0;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;

Duplicates CHEMBL5199729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.sdf

Formula	C₁₇H₁₄FNO
MW	267.3
InChIKey	GVMCIVOOKCKTQA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.3359
PSA	20.31
MR	78.581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.33487
PM7_Total_Energy_ev	-3223.76938
PM7_Electronic_Energy_ev	-21970.44476
PM7_Dipole_Debye	3.98306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	275.11
PM7_COSMO_Volue_cubic_ang	313.41
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.429704219887788
OPENEYE_Name	(3~{S},3~{a}~{R})-3-(4-fluorophenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc2c(c1)CC3N2C(=O)CC3c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI	1/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2
InChI_3D	1S/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2/t14-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,14,15,9,10,12,16,11,17,13,20,18,19/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;s10;s13;s9s15;s14s16;s11s13s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;/rC:;.0051,1.0055,0;.8635,-.5043,0;6.382,1.9187,0;6.5707,.194,0;.8736,1.5067,0;7.3812,2.0281,0;7.57,.3034,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.9803,1.221,0;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;8.9743,1.3298,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;6.0857,2.3215,0;6.3687,-.2633,0;.8754,2.0067,0;7.5812,2.4863,0;7.8644,-.1007,0;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;
Duplicates	CHEMBL5199729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.sdf