CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110264_s0_p0 (11092)

Formula C₁₇H₁₈ClNO

MW 287.79

InChIKey KMCZKDDDLLNLKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

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 3.67

logP 3.8692

PSA 23.47

MR 87.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.52544

PM7_Total_Energy_ev -3079.1235

PM7_Electronic_Energy_ev -22884.5658

PM7_Dipole_Debye 4.55171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 298.85

PM7_COSMO_Volue_cubic_ang 348.53

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.4379394535772168

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

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

Canonical_SMILES CN1CCc2c([C@@H]1c1ccccc1C)cc(c(c2)Cl)O

InChI 1/C17H18ClNO/c1-11-5-3-4-6-13(11)17-14-10-16(20)15(18)9-12(14)7-8-19(17)2/h3-6,9-10,17,20H,7-8H2,1-2H3

InChI_3D 1S/C17H18ClNO/c1-11-5-3-4-6-13(11)17-14-10-16(20)15(18)9-12(14)7-8-19(17)2/h3-6,9-10,17,20H,7-8H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:16,17,2,1,4,3,13,14,6,5,10,9,7,8,12,11,15,20,18,19/rA:38cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s9;s13;s7s8;s10;;s14s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/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;3.5612,4.1039,0;4.3535,1.4968,0;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;3.4738,4.5962,0;3.6487,3.6116,0;4.0535,4.1913,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;

Duplicates CHEMBL110264_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.sdf

Formula	C₁₇H₁₈ClNO
MW	287.79
InChIKey	KMCZKDDDLLNLKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
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	3.67
logP	3.8692
PSA	23.47
MR	87.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.52544
PM7_Total_Energy_ev	-3079.1235
PM7_Electronic_Energy_ev	-22884.5658
PM7_Dipole_Debye	4.55171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	298.85
PM7_COSMO_Volue_cubic_ang	348.53
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.4379394535772168
OPENEYE_Name	(1~{S},2~{S})-6-chloro-2-methyl-1-(o-tolyl)-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1ccc(c(c1)C2c3cc(c(cc3CCN2C)Cl)O)C
Canonical_SMILES	CN1CCc2c([C@@H]1c1ccccc1C)cc(c(c2)Cl)O
InChI	1/C17H18ClNO/c1-11-5-3-4-6-13(11)17-14-10-16(20)15(18)9-12(14)7-8-19(17)2/h3-6,9-10,17,20H,7-8H2,1-2H3
InChI_3D	1S/C17H18ClNO/c1-11-5-3-4-6-13(11)17-14-10-16(20)15(18)9-12(14)7-8-19(17)2/h3-6,9-10,17,20H,7-8H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:16,17,2,1,4,3,13,14,6,5,10,9,7,8,12,11,15,20,18,19/rA:38cCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;s9;s13;s7s8;s10;;s14s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/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;3.5612,4.1039,0;4.3535,1.4968,0;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;3.4738,4.5962,0;3.6487,3.6116,0;4.0535,4.1913,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;
Duplicates	CHEMBL110264_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p0.sdf