CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104060 (4189)

Formula C₂₆H₂₃ClN₂O₂

MW 430.93

InChIKey RAVSIXKQUPRXPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.4395

PSA 42.31

MR 127.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.87909

PM7_Total_Energy_ev -4733.82601

PM7_Electronic_Energy_ev -44342.01188

PM7_Dipole_Debye 3.89901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 388.22

PM7_COSMO_Volue_cubic_ang 521.32

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.6759386503067484

OPENEYE_Name ~{N}-[(2-chlorophenyl)methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide

SMILES c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3ccccc3Cl)c4ccccc4C

Canonical_SMILES Clc1ccccc1CN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)C

InChI 1/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3

InChI_3D 1S/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3

AuxInfo 1/0/N:23,25,24,4,5,3,1,2,6,10,11,9,7,8,12,26,16,17,15,13,14,18,19,21,20,22,31,28,27,29,30/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;s17;s20s21s24;s22s25s26;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;9.3215,-1.4099,0;9.3217,-2.4099,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;8.4582,-.9051,0;8.4498,-2.9102,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;7.5863,-1.4054,0;7.5777,-2.4105,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;6.7104,-2.9082,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;9.7551,-1.1611,0;9.7544,-2.6605,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;8.4603,-.4051,0;8.45,-3.4102,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.4707,-1.3321,0;6.9756,-.4689,0;

Duplicates CHEMBL104060

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.sdf

Formula	C₂₆H₂₃ClN₂O₂
MW	430.93
InChIKey	RAVSIXKQUPRXPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.4395
PSA	42.31
MR	127.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.87909
PM7_Total_Energy_ev	-4733.82601
PM7_Electronic_Energy_ev	-44342.01188
PM7_Dipole_Debye	3.89901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	388.22
PM7_COSMO_Volue_cubic_ang	521.32
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.6759386503067484
OPENEYE_Name	~{N}-[(2-chlorophenyl)methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3ccccc3Cl)c4ccccc4C
Canonical_SMILES	Clc1ccccc1CN(C(=O)c1c(c2ccccc2C)c2ccccc2c(=O)n1C)C
InChI	1/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3
InChI_3D	1S/C26H23ClN2O2/c1-17-10-4-6-12-19(17)23-20-13-7-8-14-21(20)25(30)29(3)24(23)26(31)28(2)16-18-11-5-9-15-22(18)27/h4-15H,16H2,1-3H3
AuxInfo	1/0/N:23,25,24,4,5,3,1,2,6,10,11,9,7,8,12,26,16,17,15,13,14,18,19,21,20,22,31,28,27,29,30/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s15;d11;d12s17;s13s15;s14;d19;s21;s16;;;s17;s20s21s24;s22s25s26;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;9.3215,-1.4099,0;9.3217,-2.4099,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;8.4582,-.9051,0;8.4498,-2.9102,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;7.5863,-1.4054,0;7.5777,-2.4105,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;6.7104,-2.9082,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;9.7551,-1.1611,0;9.7544,-2.6605,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;8.4603,-.4051,0;8.45,-3.4102,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.4707,-1.3321,0;6.9756,-.4689,0;
Duplicates	CHEMBL104060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104060.sdf