CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111680_s0_p7 (12749)

Formula C₁₈H₂₁ClNO

MW 302.82

InChIKey POZKEMMYCGPGPB-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 122.86543

PM7_Total_Energy_ev -3236.47205

PM7_Electronic_Energy_ev -25644.14447

PM7_Dipole_Debye 11.56162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.108

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 308.91

PM7_COSMO_Volue_cubic_ang 373.03

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 12.108

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -7.975

PM7_Electronigativity_ev 7.975

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 7.694244495523833

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

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

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1c1c(C)cccc1C)cc(c(c2)Cl)O

InChI 1/C18H20ClNO/c1-11-5-4-6-12(2)17(11)18-14-10-16(21)15(19)9-13(14)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/c1-11-5-4-6-12(2)17(11)18-14-10-16(21)15(19)9-13(14)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,13,14,5,4,9,10,7,6,12,11,8,15,21,19,20/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;;s2d8;d3s8;s4;s5d11;s7;s13;s6s8;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:.2106,4.3991,0;1.1968,4.5652,0;-.1376,3.4561,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;1.49,2.855,0;1.8382,3.798,0;.5003,2.6793,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.8236,3.9684,0;.1539,1.7412,0;5.2067,.6889,0;3.4848,1.0014,0;-1.5181,1.8794,0;-.8653,-.5013,0;-.1084,4.7841,0;1.37,5.0343,0;-.6306,3.3731,0;.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;2.9088,3.4758,0;2.7384,4.4611,0;3.3163,4.0537,0;-.3152,1.9145,0;.6229,1.568,0;-.0193,1.2722,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.9504,1.6281,0;3.6585,1.4703,0;

Duplicates CHEMBL111680_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.sdf

Formula	C₁₈H₂₁ClNO
MW	302.82
InChIKey	POZKEMMYCGPGPB-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	122.86543
PM7_Total_Energy_ev	-3236.47205
PM7_Electronic_Energy_ev	-25644.14447
PM7_Dipole_Debye	11.56162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.108
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	308.91
PM7_COSMO_Volue_cubic_ang	373.03
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	12.108
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-7.975
PM7_Electronigativity_ev	7.975
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	7.694244495523833
OPENEYE_Name	(1~{R},2~{S})-6-chloro-1-(2,6-dimethylphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(c(c(c1)C)C2c3cc(c(cc3CC[NH+]2C)Cl)O)C
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1c1c(C)cccc1C)cc(c(c2)Cl)O
InChI	1/C18H20ClNO/c1-11-5-4-6-12(2)17(11)18-14-10-16(21)15(19)9-13(14)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/c1-11-5-4-6-12(2)17(11)18-14-10-16(21)15(19)9-13(14)7-8-20(18)3/h4-6,9-10,18,21H,7-8H2,1-3H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,13,14,5,4,9,10,7,6,12,11,8,15,21,19,20/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5s6;;s2d8;d3s8;s4;s5d11;s7;s13;s6s8;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:.2106,4.3991,0;1.1968,4.5652,0;-.1376,3.4561,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;1.49,2.855,0;1.8382,3.798,0;.5003,2.6793,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.8236,3.9684,0;.1539,1.7412,0;5.2067,.6889,0;3.4848,1.0014,0;-1.5181,1.8794,0;-.8653,-.5013,0;-.1084,4.7841,0;1.37,5.0343,0;-.6306,3.3731,0;.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;2.9088,3.4758,0;2.7384,4.4611,0;3.3163,4.0537,0;-.3152,1.9145,0;.6229,1.568,0;-.0193,1.2722,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.9504,1.6281,0;3.6585,1.4703,0;
Duplicates	CHEMBL111680_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111680_s0_p7.sdf