CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111015_s0_p7 (11938)

Formula C₁₉H₂₃ClNO

MW 316.85

InChIKey YKSZTOOFMJJXIM-RZQFDJEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

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 4.45

logP 4.8984

PSA 24.67

MR 97.7477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.27434

PM7_Total_Energy_ev -3386.27298

PM7_Electronic_Energy_ev -27994.48577

PM7_Dipole_Debye 11.50946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.098

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 318.21

PM7_COSMO_Volue_cubic_ang 397.49

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 12.098

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -7.9765

PM7_Electronigativity_ev 7.9765

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 7.718616068179061

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

SMILES c1ccc(c(c1)C2c3cc(c(cc3CC[NH+]2C)Cl)O)C(C)C

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1c1ccccc1C(C)C)cc(c(c2)Cl)O

InChI 1/C19H22ClNO/c1-12(2)14-6-4-5-7-15(14)19-16-11-18(22)17(20)10-13(16)8-9-21(19)3/h4-7,10-12,19,22H,8-9H2,1-3H3/p+1/fC19H23ClNO/h21H/q+1

InChI_3D 1S/C19H22ClNO/c1-12(2)14-6-4-5-7-15(14)19-16-11-18(22)17(20)10-13(16)8-9-21(19)3/h4-7,10-12,19,22H,8-9H2,1-3H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:16,17,18,2,1,4,3,13,14,6,5,19,9,10,7,8,12,11,15,22,20,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s9;s13;s7s8;;;;s10s16s17;s14s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s20;/rC:4.893,2.8578,0;4.5604,3.8009,0;4.2471,2.0944,0;3.5717,3.9824,0;.8707,1.5185,0;.8707,-.4993,0;3.2584,2.2759,0;1.7414,1.0089,0;1.7371,0,0;2.9157,3.2208,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.375,4.5204,0;.2109,3.7174,0;5.2067,.6889,0;1.1945,3.5368,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;5.3848,2.7675,0;4.885,4.1812,0;4.4155,1.6236,0;3.4054,4.4539,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;.8832,4.6107,0;1.8668,4.4301,0;1.4653,5.0122,0;.1206,3.2256,0;.3012,4.2092,0;-.2809,3.8077,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;1.1042,3.045,0;-1.2998,1.2551,0;3.6585,1.4703,0;

Duplicates CHEMBL111015_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.sdf

Formula	C₁₉H₂₃ClNO
MW	316.85
InChIKey	YKSZTOOFMJJXIM-RZQFDJEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
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	4.45
logP	4.8984
PSA	24.67
MR	97.7477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.27434
PM7_Total_Energy_ev	-3386.27298
PM7_Electronic_Energy_ev	-27994.48577
PM7_Dipole_Debye	11.50946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.098
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	318.21
PM7_COSMO_Volue_cubic_ang	397.49
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	12.098
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-7.9765
PM7_Electronigativity_ev	7.9765
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	7.718616068179061
OPENEYE_Name	(1~{R},2~{S})-6-chloro-1-(2-isopropylphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1ccc(c(c1)C2c3cc(c(cc3CC[NH+]2C)Cl)O)C(C)C
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1c1ccccc1C(C)C)cc(c(c2)Cl)O
InChI	1/C19H22ClNO/c1-12(2)14-6-4-5-7-15(14)19-16-11-18(22)17(20)10-13(16)8-9-21(19)3/h4-7,10-12,19,22H,8-9H2,1-3H3/p+1/fC19H23ClNO/h21H/q+1
InChI_3D	1S/C19H22ClNO/c1-12(2)14-6-4-5-7-15(14)19-16-11-18(22)17(20)10-13(16)8-9-21(19)3/h4-7,10-12,19,22H,8-9H2,1-3H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:16,17,18,2,1,4,3,13,14,6,5,19,9,10,7,8,12,11,15,22,20,21/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s9;s13;s7s8;;;;s10s16s17;s14s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s20;/rC:4.893,2.8578,0;4.5604,3.8009,0;4.2471,2.0944,0;3.5717,3.9824,0;.8707,1.5185,0;.8707,-.4993,0;3.2584,2.2759,0;1.7414,1.0089,0;1.7371,0,0;2.9157,3.2208,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.375,4.5204,0;.2109,3.7174,0;5.2067,.6889,0;1.1945,3.5368,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;5.3848,2.7675,0;4.885,4.1812,0;4.4155,1.6236,0;3.4054,4.4539,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;.8832,4.6107,0;1.8668,4.4301,0;1.4653,5.0122,0;.1206,3.2256,0;.3012,4.2092,0;-.2809,3.8077,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;1.1042,3.045,0;-1.2998,1.2551,0;3.6585,1.4703,0;
Duplicates	CHEMBL111015_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p7.sdf