CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111015_s0_p0 (11937)

Formula C₁₉H₂₂ClNO

MW 315.84

InChIKey YKSZTOOFMJJXIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.6842

PSA 23.47

MR 96.785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.24373

PM7_Total_Energy_ev -3378.92372

PM7_Electronic_Energy_ev -27552.45635

PM7_Dipole_Debye 4.0537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 315.29

PM7_COSMO_Volue_cubic_ang 392.92

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.428592896968289

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

SMILES c1ccc(c(c1)C2c3cc(c(cc3CCN2C)Cl)O)C(C)C

Canonical_SMILES CN1CCc2c([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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.1412,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;1.1866,4.5633,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.8382,3.7979,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.3864,5.0885,0;4.5458,4.2787,0;4.3535,1.4968,0;3.5612,4.1039,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;1.3557,5.0339,0;.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;2.8941,5.0011,0;3.8787,5.1759,0;3.299,5.5808,0;4.4584,4.771,0;4.6332,3.7864,0;5.0381,4.3661,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;3.6487,3.6116,0;-1.2998,1.2551,0;

Duplicates CHEMBL111015_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.sdf

Formula	C₁₉H₂₂ClNO
MW	315.84
InChIKey	YKSZTOOFMJJXIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.6842
PSA	23.47
MR	96.785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.24373
PM7_Total_Energy_ev	-3378.92372
PM7_Electronic_Energy_ev	-27552.45635
PM7_Dipole_Debye	4.0537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	315.29
PM7_COSMO_Volue_cubic_ang	392.92
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.428592896968289
OPENEYE_Name	(1~{R},2~{S})-6-chloro-1-(2-isopropylphenyl)-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1ccc(c(c1)C2c3cc(c(cc3CCN2C)Cl)O)C(C)C
Canonical_SMILES	CN1CCc2c([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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.1412,3.4465,0;.1969,4.3876,0;.5003,2.6793,0;1.1866,4.5633,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.8382,3.7979,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.3864,5.0885,0;4.5458,4.2787,0;4.3535,1.4968,0;3.5612,4.1039,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6335,3.3591,0;-.1255,4.7698,0;.3291,2.2095,0;1.3557,5.0339,0;.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;2.8941,5.0011,0;3.8787,5.1759,0;3.299,5.5808,0;4.4584,4.771,0;4.6332,3.7864,0;5.0381,4.3661,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;3.6487,3.6116,0;-1.2998,1.2551,0;
Duplicates	CHEMBL111015_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111015_s0_p0.sdf