CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104277 (4429)

Formula C₂₈H₂₉N₃O₂

MW 439.56

InChIKey GQZCKCNQGNTWQE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.9493

PSA 54.34

MR 136.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.79995

PM7_Total_Energy_ev -4980.13459

PM7_Electronic_Energy_ev -47552.31142

PM7_Dipole_Debye 6.76072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 445.29

PM7_COSMO_Volue_cubic_ang 552.32

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.2256795835922936

OPENEYE_Name 1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(Cc4ccccc4)CC)C)C)C

Canonical_SMILES CCN(C(=O)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)Cc1ccccc1

InChI 1/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)/f/h29H

InChI_3D 1S/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)

AuxInfo 1/1/N:25,23,24,26,28,2,1,5,6,3,4,9,10,7,8,11,12,27,17,18,16,13,14,15,19,21,20,22,30,29,31,32,33/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;s13s14;s15;d19;;s17;s18;;;s16;s25;s20s21s26;s21s22;s22s27s28;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:2.5829,-4.2656,0;6.7006,-4.9109,0;1.7182,-3.7633,0;3.4532,-3.773,0;7.5709,-4.4182,0;5.8359,-4.4085,0;1.7238,-2.7581,0;3.4588,-2.7678,0;7.5765,-3.413,0;5.8416,-3.4033,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.7119,-2.9005,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;8.4608,.0897,0;4.3535,1.4968,0;6.7175,-1.9005,0;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;2.5801,-4.7656,0;6.6978,-5.4108,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.0021,-4.6713,0;5.4019,-4.6567,0;1.2915,-2.507,0;3.8939,-2.5215,0;8.0117,-3.1668,0;5.4092,-3.1522,0;.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;8.7083,-.3447,0;8.2132,.5242,0;8.8952,.3373,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;7.2175,-1.9033,0;6.2175,-1.8977,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;

Duplicates CHEMBL104277

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.sdf

Formula	C₂₈H₂₉N₃O₂
MW	439.56
InChIKey	GQZCKCNQGNTWQE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.9493
PSA	54.34
MR	136.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.79995
PM7_Total_Energy_ev	-4980.13459
PM7_Electronic_Energy_ev	-47552.31142
PM7_Dipole_Debye	6.76072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	445.29
PM7_COSMO_Volue_cubic_ang	552.32
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.2256795835922936
OPENEYE_Name	1-benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(Cc4ccccc4)CC)C)C)C
Canonical_SMILES	CCN(C(=O)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)Cc1ccccc1
InChI	1/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)/f/h29H
InChI_3D	1S/C28H29N3O2/c1-5-31(18-21-12-8-6-9-13-21)28(33)29-26-25(22-14-10-7-11-15-22)23-16-19(2)20(3)17-24(23)27(32)30(26)4/h6-17H,5,18H2,1-4H3,(H,29,33)
AuxInfo	1/1/N:25,23,24,26,28,2,1,5,6,3,4,9,10,7,8,11,12,27,17,18,16,13,14,15,19,21,20,22,30,29,31,32,33/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;s13s14;s15;d19;;s17;s18;;;s16;s25;s20s21s26;s21s22;s22s27s28;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;/rC:2.5829,-4.2656,0;6.7006,-4.9109,0;1.7182,-3.7633,0;3.4532,-3.773,0;7.5709,-4.4182,0;5.8359,-4.4085,0;1.7238,-2.7581,0;3.4588,-2.7678,0;7.5765,-3.413,0;5.8416,-3.4033,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.7119,-2.9005,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;8.4608,.0897,0;4.3535,1.4968,0;6.7175,-1.9005,0;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;2.5801,-4.7656,0;6.6978,-5.4108,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.0021,-4.6713,0;5.4019,-4.6567,0;1.2915,-2.507,0;3.8939,-2.5215,0;8.0117,-3.1668,0;5.4092,-3.1522,0;.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;8.7083,-.3447,0;8.2132,.5242,0;8.8952,.3373,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;7.2175,-1.9033,0;6.2175,-1.8977,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;
Duplicates	CHEMBL104277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104277.sdf