CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190493 (2532725)

Formula C₁₅H₁₉NO₂

MW 245.32

InChIKey RLJIBZUVXXXXGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.7689

PSA 53.09

MR 71.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.41139

PM7_Total_Energy_ev -2875.57118

PM7_Electronic_Energy_ev -20723.86441

PM7_Dipole_Debye 3.23143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 309.15

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.4282131465774697

OPENEYE_Name (5~{S},5~{a}~{R})-1-(hydroxymethyl)-5,7,7-trimethyl-3,5,5~{a},6-tetrahydrocyclopenta[e]indol-4-one

SMILES c1c(c2c([nH]1)C(=O)C(C3C2=CC(C3)(C)C)C)CO

Canonical_SMILES OCc1c[nH]c2c1C1=CC(C[C@@H]1[C@@H](C2=O)C)(C)C

InChI 1/C15H19NO2/c1-8-10-4-15(2,3)5-11(10)12-9(7-17)6-16-13(12)14(8)18/h5-6,8,10,16-17H,4,7H2,1-3H3

InChI_3D 1S/C15H19NO2/c1-8-10-4-15(2,3)5-11(10)12-9(7-17)6-16-13(12)14(8)18/h5-6,8,10,16-17H,4,7H2,1-3H3/t8-,10+/m0/s1

AuxInfo 1/0/N:12,13,14,8,5,1,15,10,3,9,6,2,4,7,11,16,18,17/E:(2,3)/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2d5;s4;;s6s8;s7s9;s5s8;s10;s11;s11;s3;s1s4;d7;s15;s1;s5;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:;1.5812,.3442,0;.9156,-.4022,0;1.077,1.2078,0;3.2641,-.4148,0;2.5895,.3345,0;1.584,2.0818,0;4.0799,.9981,0;3.0937,1.2078,0;2.5923,2.0818,0;4.1854,-.0047,0;2.4196,3.0668,0;5.8971,.3592,0;4.4944,-.9558,0;1.1283,-1.3793,0;.0999,.9951,0;1.0849,2.9483,0;1.341,-2.3564,0;-.4318,-.2521,0;3.1601,-.9039,0;4.1322,1.4954,0;4.5799,.9981,0;2.5937,1.2085,0;3.0625,2.2519,0;1.9271,2.9804,0;2.912,3.1531,0;2.3332,3.5593,0;5.7932,.8483,0;6.0011,-.1299,0;6.3862,.4632,0;4.0189,-1.1103,0;4.9699,-.8013,0;4.6489,-1.4313,0;1.6169,-1.273,0;.6397,-1.4857,0;-.2733,1.3279,0;1.8173,-2.5086,0;

Duplicates CHEMBL5190493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.sdf

Formula	C₁₅H₁₉NO₂
MW	245.32
InChIKey	RLJIBZUVXXXXGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.7689
PSA	53.09
MR	71.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.41139
PM7_Total_Energy_ev	-2875.57118
PM7_Electronic_Energy_ev	-20723.86441
PM7_Dipole_Debye	3.23143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	309.15
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.4282131465774697
OPENEYE_Name	(5~{S},5~{a}~{R})-1-(hydroxymethyl)-5,7,7-trimethyl-3,5,5~{a},6-tetrahydrocyclopenta[e]indol-4-one
SMILES	c1c(c2c([nH]1)C(=O)C(C3C2=CC(C3)(C)C)C)CO
Canonical_SMILES	OCc1c[nH]c2c1C1=CC(C[C@@H]1[C@@H](C2=O)C)(C)C
InChI	1/C15H19NO2/c1-8-10-4-15(2,3)5-11(10)12-9(7-17)6-16-13(12)14(8)18/h5-6,8,10,16-17H,4,7H2,1-3H3
InChI_3D	1S/C15H19NO2/c1-8-10-4-15(2,3)5-11(10)12-9(7-17)6-16-13(12)14(8)18/h5-6,8,10,16-17H,4,7H2,1-3H3/t8-,10+/m0/s1
AuxInfo	1/0/N:12,13,14,8,5,1,15,10,3,9,6,2,4,7,11,16,18,17/E:(2,3)/rA:37cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2d5;s4;;s6s8;s7s9;s5s8;s10;s11;s11;s3;s1s4;d7;s15;s1;s5;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:;1.5812,.3442,0;.9156,-.4022,0;1.077,1.2078,0;3.2641,-.4148,0;2.5895,.3345,0;1.584,2.0818,0;4.0799,.9981,0;3.0937,1.2078,0;2.5923,2.0818,0;4.1854,-.0047,0;2.4196,3.0668,0;5.8971,.3592,0;4.4944,-.9558,0;1.1283,-1.3793,0;.0999,.9951,0;1.0849,2.9483,0;1.341,-2.3564,0;-.4318,-.2521,0;3.1601,-.9039,0;4.1322,1.4954,0;4.5799,.9981,0;2.5937,1.2085,0;3.0625,2.2519,0;1.9271,2.9804,0;2.912,3.1531,0;2.3332,3.5593,0;5.7932,.8483,0;6.0011,-.1299,0;6.3862,.4632,0;4.0189,-1.1103,0;4.9699,-.8013,0;4.6489,-1.4313,0;1.6169,-1.273,0;.6397,-1.4857,0;-.2733,1.3279,0;1.8173,-2.5086,0;
Duplicates	CHEMBL5190493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190493.sdf