CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100328_p7 (350)

Formula C₂₀H₂₄ClN₂O₂

MW 359.87

InChIKey ZTZRMSKDAFXVMN-DVTAXFJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.3763

PSA 42.77

MR 107.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.95163

PM7_Total_Energy_ev -4004.12925

PM7_Electronic_Energy_ev -32419.52378

PM7_Dipole_Debye 23.74894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 375.11

PM7_COSMO_Volue_cubic_ang 431.21

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 7.589148289828983

OPENEYE_Name 5-chloro-4-ethyl-2-methoxy-~{N}-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]benzamide

SMILES c1cc2c(c(c1)NC(=O)c3cc(c(cc3OC)CC)Cl)CC[NH+](C2)C

Canonical_SMILES COc1cc(CC)c(cc1C(=O)Nc1cccc2c1CC[N@H+](C2)C)Cl

InChI 1/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1/fC20H24ClN2O2/h22-23H/q+1

InChI_3D 1S/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1

AuxInfo 1/1/N:17,18,19,20,1,2,3,14,16,5,4,15,9,7,8,6,12,10,11,13,25,22,21,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;s5;d3s8;d5s6;s4d9;s6;s8;s7;s14;;;;s9s17;s15s16s18;s10s13;d13;s11s19;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s21;/rC:0,1.0089,0;.8707,1.5185,0;;-.8619,-3.505,0;.8786,-4.5006,0;.0073,-3.0002,0;1.7414,1.0089,0;1.7371,0,0;.0094,-5.0054,0;.8707,-.4993,0;.8732,-3.5006,0;-.8653,-4.5102,0;.0063,-2.0002,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.0203,-7.0053,0;4.0927,2.6424,0;2.6053,-3.4962,0;.0148,-6.0054,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;1.738,-2.9984,0;-1.7301,-5.0123,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-1.2948,-3.2548,0;1.3126,-4.7489,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.4797,-7.0081,0;.5203,-7.0026,0;.023,-7.5053,0;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;2.3563,-3.9298,0;2.8542,-3.0626,0;3.0389,-3.7451,0;-.4851,-6.0081,0;.5148,-6.0026,0;1.305,-1.7488,0;3.9768,.9121,0;

Duplicates CHEMBL100328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.sdf

Formula	C₂₀H₂₄ClN₂O₂
MW	359.87
InChIKey	ZTZRMSKDAFXVMN-DVTAXFJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.3763
PSA	42.77
MR	107.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.95163
PM7_Total_Energy_ev	-4004.12925
PM7_Electronic_Energy_ev	-32419.52378
PM7_Dipole_Debye	23.74894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	375.11
PM7_COSMO_Volue_cubic_ang	431.21
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	7.589148289828983
OPENEYE_Name	5-chloro-4-ethyl-2-methoxy-~{N}-[(2~{R})-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]benzamide
SMILES	c1cc2c(c(c1)NC(=O)c3cc(c(cc3OC)CC)Cl)CC[NH+](C2)C
Canonical_SMILES	COc1cc(CC)c(cc1C(=O)Nc1cccc2c1CC[N@H+](C2)C)Cl
InChI	1/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1/fC20H24ClN2O2/h22-23H/q+1
InChI_3D	1S/C20H23ClN2O2/c1-4-13-10-19(25-3)16(11-17(13)21)20(24)22-18-7-5-6-14-12-23(2)9-8-15(14)18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,22,24)/p+1
AuxInfo	1/1/N:17,18,19,20,1,2,3,14,16,5,4,15,9,7,8,6,12,10,11,13,25,22,21,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;s5;d3s8;d5s6;s4d9;s6;s8;s7;s14;;;;s9s17;s15s16s18;s10s13;d13;s11s19;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s21;/rC:0,1.0089,0;.8707,1.5185,0;;-.8619,-3.505,0;.8786,-4.5006,0;.0073,-3.0002,0;1.7414,1.0089,0;1.7371,0,0;.0094,-5.0054,0;.8707,-.4993,0;.8732,-3.5006,0;-.8653,-4.5102,0;.0063,-2.0002,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;.0203,-7.0053,0;4.0927,2.6424,0;2.6053,-3.4962,0;.0148,-6.0054,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8603,-1.5012,0;1.738,-2.9984,0;-1.7301,-5.0123,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;-1.2948,-3.2548,0;1.3126,-4.7489,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.4797,-7.0081,0;.5203,-7.0026,0;.023,-7.5053,0;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;2.3563,-3.9298,0;2.8542,-3.0626,0;3.0389,-3.7451,0;-.4851,-6.0081,0;.5148,-6.0026,0;1.305,-1.7488,0;3.9768,.9121,0;
Duplicates	CHEMBL100328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100328_p7.sdf