CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196427 (2539217)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey LODGMTJITMCOTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

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 2.55

logP 3.1968

PSA 20.31

MR 78.623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.31856

PM7_Total_Energy_ev -2771.56801

PM7_Electronic_Energy_ev -19913.10705

PM7_Dipole_Debye 4.12223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 304.67

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.2995

PM7_Electronigativity_ev 4.2995

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.1537574566002564

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

SMILES c1ccc(cc1)C2CC(=O)N3C2Cc4c3cccc4

Canonical_SMILES O=C1C[C@H]([C@@H]2N1c1ccccc1C2)c1ccccc1

InChI 1/C17H15NO/c19-17-11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18(16)17/h1-9,14,16H,10-11H2

InChI_3D 1S/C17H15NO/c19-17-11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18(16)17/h1-9,14,16H,10-11H2/t14-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,14,15,10,11,16,12,17,13,18,19/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s13;s10s15;s14s16;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;/rC:7.9803,1.221,0;7.5801,.3045,0;7.3913,2.0292,0;;.0051,1.0055,0;6.5809,.1951,0;6.3921,1.9198,0;.8635,-.5043,0;.8736,1.5067,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;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;8.4773,1.2754,0;7.8763,-.0983,0;7.5934,2.4865,0;-.4343,-.2478,0;-.4273,1.2566,0;6.3808,-.2631,0;6.0977,2.3239,0;.86,-1.0043,0;.8754,2.0067,0;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 CHEMBL5196427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	LODGMTJITMCOTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
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	2.55
logP	3.1968
PSA	20.31
MR	78.623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.31856
PM7_Total_Energy_ev	-2771.56801
PM7_Electronic_Energy_ev	-19913.10705
PM7_Dipole_Debye	4.12223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	304.67
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.2995
PM7_Electronigativity_ev	4.2995
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.1537574566002564
OPENEYE_Name	(3~{S},3~{a}~{R})-3-phenyl-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILES	c1ccc(cc1)C2CC(=O)N3C2Cc4c3cccc4
Canonical_SMILES	O=C1C[C@H]([C@@H]2N1c1ccccc1C2)c1ccccc1
InChI	1/C17H15NO/c19-17-11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18(16)17/h1-9,14,16H,10-11H2
InChI_3D	1S/C17H15NO/c19-17-11-14(12-6-2-1-3-7-12)16-10-13-8-4-5-9-15(13)18(16)17/h1-9,14,16H,10-11H2/t14-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,14,15,10,11,16,12,17,13,18,19/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s11;s13;s10s15;s14s16;s12s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;/rC:7.9803,1.221,0;7.5801,.3045,0;7.3913,2.0292,0;;.0051,1.0055,0;6.5809,.1951,0;6.3921,1.9198,0;.8635,-.5043,0;.8736,1.5067,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;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;8.4773,1.2754,0;7.8763,-.0983,0;7.5934,2.4865,0;-.4343,-.2478,0;-.4273,1.2566,0;6.3808,-.2631,0;6.0977,2.3239,0;.86,-1.0043,0;.8754,2.0067,0;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	CHEMBL5196427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196427.sdf