CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110264_s0_p7 (11093)

Formula C₁₇H₁₉ClNO

MW 288.8

InChIKey KMCZKDDDLLNLKZ-GJBGFVPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

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 3.67

logP 4.0834

PSA 24.67

MR 88.1337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.81384

PM7_Total_Energy_ev -3086.44092

PM7_Electronic_Energy_ev -23267.59153

PM7_Dipole_Debye 11.92931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.124

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 300.23

PM7_COSMO_Volue_cubic_ang 352.16

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 12.124

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -8.017

PM7_Electronigativity_ev 8.017

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 7.824724738251765

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

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

Canonical_SMILES C[N@H+]1CCc2c([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/p+1/fC17H19ClNO/h19H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/N:16,17,2,1,4,3,13,14,6,5,10,9,7,8,12,11,15,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s18;/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;5.2067,.6889,0;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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.2998,1.2551,0;3.6585,1.4703,0;

Duplicates CHEMBL110264_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.sdf

Formula	C₁₇H₁₉ClNO
MW	288.8
InChIKey	KMCZKDDDLLNLKZ-GJBGFVPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
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	3.67
logP	4.0834
PSA	24.67
MR	88.1337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.81384
PM7_Total_Energy_ev	-3086.44092
PM7_Electronic_Energy_ev	-23267.59153
PM7_Dipole_Debye	11.92931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.124
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	300.23
PM7_COSMO_Volue_cubic_ang	352.16
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	12.124
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-8.017
PM7_Electronigativity_ev	8.017
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	7.824724738251765
OPENEYE_Name	(1~{S},2~{S})-6-chloro-2-methyl-1-(o-tolyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1ccc(c(c1)C2c3cc(c(cc3CC[NH+]2C)Cl)O)C
Canonical_SMILES	C[N@H+]1CCc2c([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/p+1/fC17H19ClNO/h19H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,17,2,1,4,3,13,14,6,5,10,9,7,8,12,11,15,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s18;/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;5.2067,.6889,0;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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-1.2998,1.2551,0;3.6585,1.4703,0;
Duplicates	CHEMBL110264_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110264_s0_p7.sdf