CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185765 (2527564)

Formula C₁₇H₁₃F₂NO

MW 285.3

InChIKey OGJSJGQNZRHOPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

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 2.82

logP 3.475

PSA 20.31

MR 78.539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.08996

PM7_Total_Energy_ev -3675.92079

PM7_Electronic_Energy_ev -24635.53724

PM7_Dipole_Debye 2.04214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 278.36

PM7_COSMO_Volue_cubic_ang 320.85

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.562457529411765

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

SMILES c1ccc(c(c1)C2CC(=O)N3C2Cc4c3cccc4F)F

Canonical_SMILES Fc1ccccc1[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F

InChI 1/C17H13F2NO/c18-13-5-2-1-4-10(13)11-9-17(21)20-15-7-3-6-14(19)12(15)8-16(11)20/h1-7,11,16H,8-9H2

InChI_3D 1S/C17H13F2NO/c18-13-5-2-1-4-10(13)11-9-17(21)20-15-7-3-6-14(19)12(15)8-16(11)20/h1-7,11,16H,8-9H2/t11-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,7,5,14,15,8,16,9,11,12,10,17,13,20,21,18,19/rA:34cCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;;s5d9;d6s8;d7s9;;s9;s13;s8s15;s14s16;s10s13s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;/rC:7.3781,2.0323,0;7.9741,1.2293,0;.0051,1.0055,0;6.384,1.9235,0;.8736,1.5067,0;7.5719,.3081,0;;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;6.5737,.1898,0;.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;6.1736,-.7266,0;.8565,-1.5043,0;7.5781,2.4906,0;8.4709,1.2859,0;-.4273,1.2566,0;6.0877,2.3263,0;.8754,2.0067,0;7.8699,-.0934,0;-.4343,-.2478,0;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 CHEMBL5185765;CHEMBL5190614

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.sdf

Formula	C₁₇H₁₃F₂NO
MW	285.3
InChIKey	OGJSJGQNZRHOPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
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	2.82
logP	3.475
PSA	20.31
MR	78.539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.08996
PM7_Total_Energy_ev	-3675.92079
PM7_Electronic_Energy_ev	-24635.53724
PM7_Dipole_Debye	2.04214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	278.36
PM7_COSMO_Volue_cubic_ang	320.85
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.562457529411765
OPENEYE_Name	(3~{S},3~{a}~{R})-5-fluoro-3-(2-fluorophenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc(c(c1)C2CC(=O)N3C2Cc4c3cccc4F)F
Canonical_SMILES	Fc1ccccc1[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1F
InChI	1/C17H13F2NO/c18-13-5-2-1-4-10(13)11-9-17(21)20-15-7-3-6-14(19)12(15)8-16(11)20/h1-7,11,16H,8-9H2
InChI_3D	1S/C17H13F2NO/c18-13-5-2-1-4-10(13)11-9-17(21)20-15-7-3-6-14(19)12(15)8-16(11)20/h1-7,11,16H,8-9H2/t11-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,7,5,14,15,8,16,9,11,12,10,17,13,20,21,18,19/rA:34cCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;;s5d9;d6s8;d7s9;;s9;s13;s8s15;s14s16;s10s13s17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;/rC:7.3781,2.0323,0;7.9741,1.2293,0;.0051,1.0055,0;6.384,1.9235,0;.8736,1.5067,0;7.5719,.3081,0;;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;6.5737,.1898,0;.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;6.1736,-.7266,0;.8565,-1.5043,0;7.5781,2.4906,0;8.4709,1.2859,0;-.4273,1.2566,0;6.0877,2.3263,0;.8754,2.0067,0;7.8699,-.0934,0;-.4343,-.2478,0;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	CHEMBL5185765;CHEMBL5190614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185765.sdf