CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110261_s0_p7 (11087)

Formula C₁₈H₂₁ClNO

MW 302.82

InChIKey NHRFIPRDPWMWBE-QFOOCEMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.3918

PSA 24.67

MR 93.0997

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.16436

PM7_Total_Energy_ev -3236.53953

PM7_Electronic_Energy_ev -25254.9802

PM7_Dipole_Debye 11.67431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.087

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 315.87

PM7_COSMO_Volue_cubic_ang 372.33

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 12.087

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -7.9695

PM7_Electronigativity_ev 7.9695

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 7.712559836065574

OPENEYE_Name (1~{R},2~{S})-6-chloro-1-(2,3-dimethylphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1cc(c(c(c1)C)C)C2c3cc(c(cc3CC[NH+]2C)Cl)O

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1c1cccc(c1C)C)cc(c(c2)Cl)O

InChI 1/C18H20ClNO/c1-11-5-4-6-14(12(11)2)18-15-10-17(21)16(19)9-13(15)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/fC18H21ClNO/h20H/q+1

InChI_3D 1S/C18H20ClNO/c1-11-5-4-6-14(12(11)2)18-15-10-17(21)16(19)9-13(15)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:16,17,18,1,3,2,13,14,5,4,9,10,8,6,7,12,11,15,21,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d3;d6s9;s4;s5d11;s8;s13;s6s7;s9;s10;;s14s15s18;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:-.1412,3.4465,0;.5003,2.6793,0;.1969,4.3876,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1866,4.5633,0;1.8382,3.7979,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.5248,5.5044,0;3.5612,4.1039,0;5.2067,.6889,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6335,3.3591,0;.3291,2.2095,0;-.1255,4.7698,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.0542,5.6735,0;1.9953,5.3354,0;1.6938,5.975,0;3.6487,3.6116,0;4.0535,4.1913,0;3.4738,4.5962,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.2998,1.2551,0;3.6585,1.4703,0;

Duplicates CHEMBL110261_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.sdf

Formula	C₁₈H₂₁ClNO
MW	302.82
InChIKey	NHRFIPRDPWMWBE-QFOOCEMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.3918
PSA	24.67
MR	93.0997
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.16436
PM7_Total_Energy_ev	-3236.53953
PM7_Electronic_Energy_ev	-25254.9802
PM7_Dipole_Debye	11.67431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.087
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	315.87
PM7_COSMO_Volue_cubic_ang	372.33
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	12.087
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-7.9695
PM7_Electronigativity_ev	7.9695
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	7.712559836065574
OPENEYE_Name	(1~{R},2~{S})-6-chloro-1-(2,3-dimethylphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(c(c(c1)C)C)C2c3cc(c(cc3CC[NH+]2C)Cl)O
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1c1cccc(c1C)C)cc(c(c2)Cl)O
InChI	1/C18H20ClNO/c1-11-5-4-6-14(12(11)2)18-15-10-17(21)16(19)9-13(15)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/fC18H21ClNO/h20H/q+1
InChI_3D	1S/C18H20ClNO/c1-11-5-4-6-14(12(11)2)18-15-10-17(21)16(19)9-13(15)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:16,17,18,1,3,2,13,14,5,4,9,10,8,6,7,12,11,15,21,19,20/F:m/rA:42cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d3;d6s9;s4;s5d11;s8;s13;s6s7;s9;s10;;s14s15s18;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:-.1412,3.4465,0;.5003,2.6793,0;.1969,4.3876,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1866,4.5633,0;1.8382,3.7979,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.5248,5.5044,0;3.5612,4.1039,0;5.2067,.6889,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6335,3.3591,0;.3291,2.2095,0;-.1255,4.7698,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;1.0542,5.6735,0;1.9953,5.3354,0;1.6938,5.975,0;3.6487,3.6116,0;4.0535,4.1913,0;3.4738,4.5962,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.2998,1.2551,0;3.6585,1.4703,0;
Duplicates	CHEMBL110261_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110261_s0_p7.sdf