CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191331_p7 (2533644)

Formula C₁₆H₁₇ClNO

MW 274.77

InChIKey CJODZHGQJICPBV-IQMIYTQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.479

PSA 36.84

MR 82.2122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.01692

PM7_Total_Energy_ev -2936.28813

PM7_Electronic_Energy_ev -21155.96109

PM7_Dipole_Debye 8.37499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.734

PM7_LUMO_Energy_ev -3.953

PM7_COSMO_Area_square_ang 285.27

PM7_COSMO_Volue_cubic_ang 330.05

PM7_Electron_Affinity_ev 3.953

PM7_Ionization_Energy_ev 12.734

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -8.3435

PM7_Electronigativity_ev 8.3435

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 7.927797773602095

OPENEYE_Name [(1~{S},3~{S})-8-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol

SMILES c1ccc(cc1)C2c3c(cccc3Cl)CC([NH2+]2)CO

Canonical_SMILES OC[C@@H]1Cc2cccc(c2[C@@H]([NH2+]1)c1ccccc1)Cl

InChI 1/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/p+1/fC16H17ClNO/h18H/q+1

InChI_3D 1S/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/p+1/t13-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,16,9,10,15,12,11,14,19,17,18/E:(2,3)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s10;s9s11;s13;s15;s14s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;0,1.0089,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;.8707,2.5185,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;-.4326,-.2506,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;

Duplicates CHEMBL5191331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.sdf

Formula	C₁₆H₁₇ClNO
MW	274.77
InChIKey	CJODZHGQJICPBV-IQMIYTQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.479
PSA	36.84
MR	82.2122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.01692
PM7_Total_Energy_ev	-2936.28813
PM7_Electronic_Energy_ev	-21155.96109
PM7_Dipole_Debye	8.37499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.734
PM7_LUMO_Energy_ev	-3.953
PM7_COSMO_Area_square_ang	285.27
PM7_COSMO_Volue_cubic_ang	330.05
PM7_Electron_Affinity_ev	3.953
PM7_Ionization_Energy_ev	12.734
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-8.3435
PM7_Electronigativity_ev	8.3435
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	7.927797773602095
OPENEYE_Name	[(1~{S},3~{S})-8-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methanol
SMILES	c1ccc(cc1)C2c3c(cccc3Cl)CC([NH2+]2)CO
Canonical_SMILES	OC[C@@H]1Cc2cccc(c2[C@@H]([NH2+]1)c1ccccc1)Cl
InChI	1/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/p+1/fC16H17ClNO/h18H/q+1
InChI_3D	1S/C16H16ClNO/c17-14-8-4-7-12-9-13(10-19)18-16(15(12)14)11-5-2-1-3-6-11/h1-8,13,16,18-19H,9-10H2/p+1/t13-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,16,9,10,15,12,11,14,19,17,18/E:(2,3)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;s10;s9s11;s13;s15;s14s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s16;s17;s18;s17;/rC:5.0414,4.3833,0;5.3823,3.4431,0;4.0578,4.5638,0;;4.733,2.6757,0;3.4085,3.7964,0;.8707,-.4993,0;0,1.0089,0;3.7428,2.8485,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;3.4848,1.0014,0;4.4054,-2.5971,0;.8707,2.5185,0;5.3643,4.765,0;5.8745,3.355,0;3.8894,5.0346,0;-.4326,-.2506,0;4.9035,2.2057,0;2.9167,3.8867,0;.8712,-.9993,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;3.6585,1.4703,0;4.8972,-2.6869,0;3.9768,.9121,0;
Duplicates	CHEMBL5191331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191331_p7.sdf