CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108126 (8690)

Formula C₂₈H₂₉N₃O₃

MW 455.56

InChIKey HHZOEEMDINZDEC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.5678

PSA 63.57

MR 138.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.15461

PM7_Total_Energy_ev -5274.85447

PM7_Electronic_Energy_ev -50302.35825

PM7_Dipole_Debye 5.90938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 457.19

PM7_COSMO_Volue_cubic_ang 564.23

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.203296472141869

OPENEYE_Name 1-[(2-methoxyphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(C)Cc4ccccc4OC)C)C)C

Canonical_SMILES COc1ccccc1CN(C(=O)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)C

InChI 1/C28H29N3O3/c1-18-15-22-23(16-19(18)2)27(32)31(4)26(25(22)20-11-7-6-8-12-20)29-28(33)30(3)17-21-13-9-10-14-24(21)34-5/h6-16H,17H2,1-5H3,(H,29,33)/f/h29H

InChI_3D 1S/C28H29N3O3/c1-18-15-22-23(16-19(18)2)27(32)31(4)26(25(22)20-11-7-6-8-12-20)29-28(33)30(3)17-21-13-9-10-14-24(21)34-5/h6-16H,17H2,1-5H3,(H,29,33)

AuxInfo 1/1/N:23,24,26,25,27,1,2,3,4,5,6,7,8,9,10,11,28,16,17,12,15,13,14,18,19,21,20,22,30,31,29,32,33,34/E:(7,8)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;;s16;s17;;;;s15;s20s21s25;s21s22;s22s26s28;d20;d22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;10.8474,.4462,0;10.8589,1.4461,0;1.7238,-2.7581,0;3.4588,-2.7678,0;9.9786,-.0489,0;9.9927,1.9562,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;9.1124,.4611,0;;0,1.0089,0;9.1151,1.4662,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;6.7175,-1.9005,0;8.2619,2.9736,0;7.592,-.4054,0;3.4848,1.0014,0;4.9911,-.8908,0;6.7231,-.9005,0;2.6154,2.5125,0;5.8655,.6043,0;8.2534,1.9736,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;11.2783,.1925,0;11.2944,1.6918,0;1.2915,-2.507,0;3.8939,-2.5215,0;9.975,-.5489,0;9.9985,2.4561,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;6.2175,-1.8977,0;7.2175,-1.9033,0;6.7147,-2.4005,0;8.7619,2.9693,0;7.7619,2.9779,0;8.2662,3.4736,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;

Duplicates CHEMBL108126

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.sdf

Formula	C₂₈H₂₉N₃O₃
MW	455.56
InChIKey	HHZOEEMDINZDEC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.5678
PSA	63.57
MR	138.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.15461
PM7_Total_Energy_ev	-5274.85447
PM7_Electronic_Energy_ev	-50302.35825
PM7_Dipole_Debye	5.90938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	457.19
PM7_COSMO_Volue_cubic_ang	564.23
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.203296472141869
OPENEYE_Name	1-[(2-methoxyphenyl)methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(C)Cc4ccccc4OC)C)C)C
Canonical_SMILES	COc1ccccc1CN(C(=O)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)C
InChI	1/C28H29N3O3/c1-18-15-22-23(16-19(18)2)27(32)31(4)26(25(22)20-11-7-6-8-12-20)29-28(33)30(3)17-21-13-9-10-14-24(21)34-5/h6-16H,17H2,1-5H3,(H,29,33)/f/h29H
InChI_3D	1S/C28H29N3O3/c1-18-15-22-23(16-19(18)2)27(32)31(4)26(25(22)20-11-7-6-8-12-20)29-28(33)30(3)17-21-13-9-10-14-24(21)34-5/h6-16H,17H2,1-5H3,(H,29,33)
AuxInfo	1/1/N:23,24,26,25,27,1,2,3,4,5,6,7,8,9,10,11,28,16,17,12,15,13,14,18,19,21,20,22,30,31,29,32,33,34/E:(7,8)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10;d11s13;d8;s10;s11d16;d9s15;s12s13;s14;d19;;s16;s17;;;;s15;s20s21s25;s21s22;s22s26s28;d20;d22;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;10.8474,.4462,0;10.8589,1.4461,0;1.7238,-2.7581,0;3.4588,-2.7678,0;9.9786,-.0489,0;9.9927,1.9562,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;9.1124,.4611,0;;0,1.0089,0;9.1151,1.4662,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;6.7175,-1.9005,0;8.2619,2.9736,0;7.592,-.4054,0;3.4848,1.0014,0;4.9911,-.8908,0;6.7231,-.9005,0;2.6154,2.5125,0;5.8655,.6043,0;8.2534,1.9736,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;11.2783,.1925,0;11.2944,1.6918,0;1.2915,-2.507,0;3.8939,-2.5215,0;9.975,-.5489,0;9.9985,2.4561,0;.8712,-.9993,0;.8707,2.0185,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;6.2175,-1.8977,0;7.2175,-1.9033,0;6.7147,-2.4005,0;8.7619,2.9693,0;7.7619,2.9779,0;8.2662,3.4736,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;
Duplicates	CHEMBL108126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108126.sdf