CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107145 (7599)

Formula C₂₆H₂₄N₂O₂

MW 396.49

InChIKey PKPZVRMFRWAKJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

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 0

XLogP3 0

XLogP 4.77

logP 4.7861

PSA 42.31

MR 122.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.33658

PM7_Total_Energy_ev -4480.21749

PM7_Electronic_Energy_ev -41710.68128

PM7_Dipole_Debye 4.05926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 376.4

PM7_COSMO_Volue_cubic_ang 498.67

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.626427346238667

OPENEYE_Name ~{N}-benzyl-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)CN(C(=O)c2c(c3ccccc3c(=O)n2C)c4ccccc4C)C

Canonical_SMILES Cc1ccccc1c1c(C(=O)N(Cc2ccccc2)C)n(C)c(=O)c2c1cccc2

InChI 1/C26H24N2O2/c1-18-11-7-8-14-20(18)23-21-15-9-10-16-22(21)25(29)28(3)24(23)26(30)27(2)17-19-12-5-4-6-13-19/h4-16H,17H2,1-3H3

InChI_3D 1S/C26H24N2O2/c1-18-11-7-8-14-20(18)23-21-15-9-10-16-22(21)25(29)28(3)24(23)26(30)27(2)17-19-12-5-4-6-13-19/h4-16H,17H2,1-3H3

AuxInfo 1/0/N:23,25,24,1,5,6,7,4,2,3,13,11,12,10,8,9,26,18,17,16,14,15,19,21,20,22,28,27,29,30/E:(5,6)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;s7;d8;d9s14;d10;d11s12;d13s16;s14s16;s15;d19;s21;s18;;;s17;s20s21s24;s22s25s26;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:9.3217,-2.4203,0;;0,1.0089,0;3.4578,-3.7602,0;8.4543,-2.918,0;9.3302,-1.4203,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;7.5866,-2.4105,0;8.4625,-.9129,0;1.7227,-3.7555,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;7.5863,-1.4054,0;1.7194,-2.7504,0;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;9.7533,-2.6728,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;8.4522,-3.418,0;9.765,-1.1734,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;7.153,-2.6594,0;8.4668,-.4129,0;1.2898,-4.0057,0;.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 CHEMBL107145

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.sdf

Formula	C₂₆H₂₄N₂O₂
MW	396.49
InChIKey	PKPZVRMFRWAKJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
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	0
XLogP3	0
XLogP	4.77
logP	4.7861
PSA	42.31
MR	122.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.33658
PM7_Total_Energy_ev	-4480.21749
PM7_Electronic_Energy_ev	-41710.68128
PM7_Dipole_Debye	4.05926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	376.4
PM7_COSMO_Volue_cubic_ang	498.67
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.626427346238667
OPENEYE_Name	~{N}-benzyl-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)c2c(c3ccccc3c(=O)n2C)c4ccccc4C)C
Canonical_SMILES	Cc1ccccc1c1c(C(=O)N(Cc2ccccc2)C)n(C)c(=O)c2c1cccc2
InChI	1/C26H24N2O2/c1-18-11-7-8-14-20(18)23-21-15-9-10-16-22(21)25(29)28(3)24(23)26(30)27(2)17-19-12-5-4-6-13-19/h4-16H,17H2,1-3H3
InChI_3D	1S/C26H24N2O2/c1-18-11-7-8-14-20(18)23-21-15-9-10-16-22(21)25(29)28(3)24(23)26(30)27(2)17-19-12-5-4-6-13-19/h4-16H,17H2,1-3H3
AuxInfo	1/0/N:23,25,24,1,5,6,7,4,2,3,13,11,12,10,8,9,26,18,17,16,14,15,19,21,20,22,28,27,29,30/E:(5,6)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;s5;d6;s7;d8;d9s14;d10;d11s12;d13s16;s14s16;s15;d19;s21;s18;;;s17;s20s21s24;s22s25s26;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:9.3217,-2.4203,0;;0,1.0089,0;3.4578,-3.7602,0;8.4543,-2.918,0;9.3302,-1.4203,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;7.5866,-2.4105,0;8.4625,-.9129,0;1.7227,-3.7555,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;7.5863,-1.4054,0;1.7194,-2.7504,0;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;9.7533,-2.6728,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;8.4522,-3.418,0;9.765,-1.1734,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;7.153,-2.6594,0;8.4668,-.4129,0;1.2898,-4.0057,0;.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	CHEMBL107145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107145.sdf