CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191024 (2533296)

Formula C₁₇H₁₄ClNO

MW 283.76

InChIKey YYBVBLBZIPPGGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

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 3.28

logP 3.5736

PSA 20.31

MR 83.4555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.56026

PM7_Total_Energy_ev -3025.62005

PM7_Electronic_Energy_ev -21583.17619

PM7_Dipole_Debye 2.37535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 283.32

PM7_COSMO_Volue_cubic_ang 320.39

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.909631099336206

OPENEYE_Name (13~{a}~{S})-12-chloro-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one

SMILES c1ccc2c(c1)CCN3C2Cc4c(cccc4Cl)C3=O

Canonical_SMILES O=C1c2cccc(c2C[C@@H]2N1CCc1c2cccc1)Cl

InChI 1/C17H14ClNO/c18-15-7-3-6-13-14(15)10-16-12-5-2-1-4-11(12)8-9-19(16)17(13)20/h1-7,16H,8-10H2

InChI_3D 1S/C17H14ClNO/c18-15-7-3-6-13-14(15)10-16-12-5-2-1-4-11(12)8-9-19(16)17(13)20/h1-7,16H,8-10H2/t16-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,14,16,15,9,10,8,11,12,17,13,20,18,19/rA:34cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;d7s11;s8;s9;s11;s14;s10s15;s13s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-5.2449,.0182,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-2.1902,.267,0;-6.5494,-1.2427,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;

Duplicates CHEMBL5191024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.sdf

Formula	C₁₇H₁₄ClNO
MW	283.76
InChIKey	YYBVBLBZIPPGGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
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	3.28
logP	3.5736
PSA	20.31
MR	83.4555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.56026
PM7_Total_Energy_ev	-3025.62005
PM7_Electronic_Energy_ev	-21583.17619
PM7_Dipole_Debye	2.37535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	283.32
PM7_COSMO_Volue_cubic_ang	320.39
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.909631099336206
OPENEYE_Name	(13~{a}~{S})-12-chloro-5,6,13,13~{a}-tetrahydroisoquinolino[3,2-a]isoquinolin-8-one
SMILES	c1ccc2c(c1)CCN3C2Cc4c(cccc4Cl)C3=O
Canonical_SMILES	O=C1c2cccc(c2C[C@@H]2N1CCc1c2cccc1)Cl
InChI	1/C17H14ClNO/c18-15-7-3-6-13-14(15)10-16-12-5-2-1-4-11(12)8-9-19(16)17(13)20/h1-7,16H,8-10H2
InChI_3D	1S/C17H14ClNO/c18-15-7-3-6-13-14(15)10-16-12-5-2-1-4-11(12)8-9-19(16)17(13)20/h1-7,16H,8-10H2/t16-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,14,16,15,9,10,8,11,12,17,13,20,18,19/rA:34cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;d7s11;s8;s9;s11;s14;s10s15;s13s16s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-1.7588,.0143,0;-6.1156,-1.4914,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-5.2449,.0182,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-2.1902,.267,0;-6.5494,-1.2427,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;
Duplicates	CHEMBL5191024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191024.sdf