CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100516_p0 (532)

Formula C₁₉H₂₁ClN₂O₂

MW 344.84

InChIKey BBMAAFOUTCFMCD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.9081

PSA 41.57

MR 101.367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.02595

PM7_Total_Energy_ev -3846.87467

PM7_Electronic_Energy_ev -29883.20608

PM7_Dipole_Debye 4.53391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 356.13

PM7_COSMO_Volue_cubic_ang 407.28

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.752244472423535

OPENEYE_Name 5-chloro-2-methoxy-4-methyl-~{N}-[(2~{R})-2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl]benzamide

SMILES c1cc2c(c(c1)NC(=O)c3cc(c(cc3OC)C)Cl)CCN(C2)C

Canonical_SMILES COc1cc(C)c(cc1C(=O)Nc1cccc2c1CCN(C2)C)Cl

InChI 1/C19H21ClN2O2/c1-12-9-18(24-3)15(10-16(12)20)19(23)21-17-6-4-5-13-11-22(2)8-7-14(13)17/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H21ClN2O2/c1-12-9-18(24-3)15(10-16(12)20)19(23)21-17-6-4-5-13-11-22(2)8-7-14(13)17/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,23)

AuxInfo 1/1/N:17,18,19,1,2,3,14,16,5,4,15,9,7,8,6,12,10,11,13,24,21,20,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;s5;d3s8;d5s6;s4d9;s6;s8;s7;s14;s9;;;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;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;.0148,-6.0054,0;4.3535,1.4968,0;2.6053,-3.4962,0;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;-.4851,-6.0081,0;.5148,-6.0026,0;.0176,-6.5054,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.3563,-3.9298,0;2.8542,-3.0626,0;3.0389,-3.7451,0;1.305,-1.7488,0;

Duplicates CHEMBL100516_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.sdf

Formula	C₁₉H₂₁ClN₂O₂
MW	344.84
InChIKey	BBMAAFOUTCFMCD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.9081
PSA	41.57
MR	101.367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.02595
PM7_Total_Energy_ev	-3846.87467
PM7_Electronic_Energy_ev	-29883.20608
PM7_Dipole_Debye	4.53391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	356.13
PM7_COSMO_Volue_cubic_ang	407.28
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.752244472423535
OPENEYE_Name	5-chloro-2-methoxy-4-methyl-~{N}-[(2~{R})-2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl]benzamide
SMILES	c1cc2c(c(c1)NC(=O)c3cc(c(cc3OC)C)Cl)CCN(C2)C
Canonical_SMILES	COc1cc(C)c(cc1C(=O)Nc1cccc2c1CCN(C2)C)Cl
InChI	1/C19H21ClN2O2/c1-12-9-18(24-3)15(10-16(12)20)19(23)21-17-6-4-5-13-11-22(2)8-7-14(13)17/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H21ClN2O2/c1-12-9-18(24-3)15(10-16(12)20)19(23)21-17-6-4-5-13-11-22(2)8-7-14(13)17/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,23)
AuxInfo	1/1/N:17,18,19,1,2,3,14,16,5,4,15,9,7,8,6,12,10,11,13,24,21,20,22,23/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d7;s5;d3s8;d5s6;s4d9;s6;s8;s7;s14;s9;;;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;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;.0148,-6.0054,0;4.3535,1.4968,0;2.6053,-3.4962,0;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;-.4851,-6.0081,0;.5148,-6.0026,0;.0176,-6.5054,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.3563,-3.9298,0;2.8542,-3.0626,0;3.0389,-3.7451,0;1.305,-1.7488,0;
Duplicates	CHEMBL100516_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100516_p0.sdf