CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185382 (2527166)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey BCVJEXLLCNZHBJ-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 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.66

logP 2.9202

PSA 20.31

MR 78.4455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.52575

PM7_Total_Energy_ev -2772.09603

PM7_Electronic_Energy_ev -19681.47006

PM7_Dipole_Debye 3.94068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 265.69

PM7_COSMO_Volue_cubic_ang 297.92

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.5571988010001134

OPENEYE_Name (13~{a}~{S})-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one

SMILES c1ccc2c(c1)C(=O)N3CCc4ccccc4C3C2

Canonical_SMILES O=C1N2CCc3c([C@@H]2Cc2c1cccc2)cccc3

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

InChI_3D 1S/C17H15NO/c19-17-15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-18(16)17/h1-8,16H,9-11H2/t16-/m0/s1

AuxInfo 1/0/N:3,2,4,1,7,6,8,5,15,16,14,11,10,12,9,17,13,18,19/rA:34cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s15;s12s14;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;;-.874,.5136,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4353,.2461,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;

Duplicates CHEMBL5185382

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	BCVJEXLLCNZHBJ-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	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.66
logP	2.9202
PSA	20.31
MR	78.4455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.52575
PM7_Total_Energy_ev	-2772.09603
PM7_Electronic_Energy_ev	-19681.47006
PM7_Dipole_Debye	3.94068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	265.69
PM7_COSMO_Volue_cubic_ang	297.92
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.5571988010001134
OPENEYE_Name	(13~{a}~{S})-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one
SMILES	c1ccc2c(c1)C(=O)N3CCc4ccccc4C3C2
Canonical_SMILES	O=C1N2CCc3c([C@@H]2Cc2c1cccc2)cccc3
InChI	1/C17H15NO/c19-17-15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-18(16)17/h1-8,16H,9-11H2
InChI_3D	1S/C17H15NO/c19-17-15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-18(16)17/h1-8,16H,9-11H2/t16-/m0/s1
AuxInfo	1/0/N:3,2,4,1,7,6,8,5,15,16,14,11,10,12,9,17,13,18,19/rA:34cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s15;s12s14;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;;-.874,.5136,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-1.7588,.0143,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4353,.2461,0;-.8696,1.0136,0;-5.2444,-3.4996,0;-5.2449,-.4818,0;.4201,-1.2671,0;-2.1902,.267,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;
Duplicates	CHEMBL5185382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185382.sdf