CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111534_s0_p7 (12575)

Formula C₁₇H₁₉ClNO

MW 288.8

InChIKey QPGZMBFRTOKPNN-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 129.65774

PM7_Total_Energy_ev -3086.51558

PM7_Electronic_Energy_ev -23041.60646

PM7_Dipole_Debye 11.99199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.118

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 305.59

PM7_COSMO_Volue_cubic_ang 350.66

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 12.118

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -8.021

PM7_Electronigativity_ev 8.021

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 7.851652550646815

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

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

Canonical_SMILES Cc1cccc(c1)[C@@H]1[N@@H+](C)CCc2c1cc(O)c(c2)Cl

InChI 1/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3/p+1/fC17H19ClNO/h19H/q+1

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

AuxInfo 1/1/N:16,17,1,3,2,13,14,4,6,5,10,9,7,8,12,11,15,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;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:-.1402,3.4489,0;.5046,2.6845,0;.2039,4.3934,0;1.8341,3.7995,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1927,4.5735,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.535,5.5131,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6325,3.3615,0;.3334,2.2148,0;-.1185,4.7756,0;2.3267,3.8847,0;.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;2.0048,5.3419,0;1.0653,5.6842,0;1.7062,5.9829,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates CHEMBL111534_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.sdf

Formula	C₁₇H₁₉ClNO
MW	288.8
InChIKey	QPGZMBFRTOKPNN-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	129.65774
PM7_Total_Energy_ev	-3086.51558
PM7_Electronic_Energy_ev	-23041.60646
PM7_Dipole_Debye	11.99199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.118
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	305.59
PM7_COSMO_Volue_cubic_ang	350.66
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	12.118
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-8.021
PM7_Electronigativity_ev	8.021
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	7.851652550646815
OPENEYE_Name	(1~{S},2~{S})-6-chloro-2-methyl-1-(m-tolyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(cc(c1)C)C2c3cc(c(cc3CC[NH+]2C)Cl)O
Canonical_SMILES	Cc1cccc(c1)[C@@H]1[N@@H+](C)CCc2c1cc(O)c(c2)Cl
InChI	1/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3/p+1/fC17H19ClNO/h19H/q+1
InChI_3D	1S/C17H18ClNO/c1-11-4-3-5-13(8-11)17-14-10-16(20)15(18)9-12(14)6-7-19(17)2/h3-5,8-10,17,20H,6-7H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,3,2,13,14,4,6,5,10,9,7,8,12,11,15,20,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;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:-.1402,3.4489,0;.5046,2.6845,0;.2039,4.3934,0;1.8341,3.7995,0;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;1.1927,4.5735,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.535,5.5131,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;-.6325,3.3615,0;.3334,2.2148,0;-.1185,4.7756,0;2.3267,3.8847,0;.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;2.0048,5.3419,0;1.0653,5.6842,0;1.7062,5.9829,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	CHEMBL111534_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111534_s0_p7.sdf