CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104737 (4927)

Formula C₂₇H₂₇N₃O₂

MW 425.53

InChIKey GMYQERSHEPCLFH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

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 5.3

logP 5.5592

PSA 54.34

MR 131.73

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.97249

PM7_Total_Energy_ev -4830.07842

PM7_Electronic_Energy_ev -44606.40358

PM7_Dipole_Debye 6.59278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 436.97

PM7_COSMO_Volue_cubic_ang 528.35

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.2323015419049987

OPENEYE_Name 1-benzyl-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)Cc4ccccc4)C)C)C

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

InChI 1/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)/f/h28H

InChI_3D 1S/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)

AuxInfo 1/1/N:23,24,26,25,2,1,5,6,3,4,9,10,7,8,11,12,27,17,18,16,13,14,15,19,21,20,22,29,30,28,31,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;s13s14;s15;d19;;s17;s18;;;s16;s20s21s25;s21s22;s22s26s27;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;s29;/rC:2.5829,-4.2656,0;10.2074,1.0852,0;1.7182,-3.7633,0;3.4532,-3.773,0;9.3457,1.5925,0;10.2047,.0851,0;1.7238,-2.7581,0;3.4588,-2.7678,0;8.4723,1.0948,0;9.3314,-.4126,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;;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;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;10.6419,1.3327,0;1.2842,-4.0115,0;3.8844,-4.026,0;9.3492,2.0925,0;10.6367,-.1667,0;1.2915,-2.507,0;3.8939,-2.5215,0;8.0415,1.3485,0;9.3301,-.9126,0;.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;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;

Duplicates CHEMBL104737

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.sdf

Formula	C₂₇H₂₇N₃O₂
MW	425.53
InChIKey	GMYQERSHEPCLFH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
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	5.3
logP	5.5592
PSA	54.34
MR	131.73
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.97249
PM7_Total_Energy_ev	-4830.07842
PM7_Electronic_Energy_ev	-44606.40358
PM7_Dipole_Debye	6.59278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	436.97
PM7_COSMO_Volue_cubic_ang	528.35
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.2323015419049987
OPENEYE_Name	1-benzyl-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)Cc4ccccc4)C)C)C
Canonical_SMILES	O=C(N(Cc1ccccc1)C)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C
InChI	1/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)/f/h28H
InChI_3D	1S/C27H27N3O2/c1-18-15-22-23(16-19(18)2)26(31)30(4)25(24(22)21-13-9-6-10-14-21)28-27(32)29(3)17-20-11-7-5-8-12-20/h5-16H,17H2,1-4H3,(H,28,32)
AuxInfo	1/1/N:23,24,26,25,2,1,5,6,3,4,9,10,7,8,11,12,27,17,18,16,13,14,15,19,21,20,22,29,30,28,31,32/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;s13s14;s15;d19;;s17;s18;;;s16;s20s21s25;s21s22;s22s26s27;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;s29;/rC:2.5829,-4.2656,0;10.2074,1.0852,0;1.7182,-3.7633,0;3.4532,-3.773,0;9.3457,1.5925,0;10.2047,.0851,0;1.7238,-2.7581,0;3.4588,-2.7678,0;8.4723,1.0948,0;9.3314,-.4126,0;.8707,-.4993,0;.8707,1.5185,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;;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;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;10.6419,1.3327,0;1.2842,-4.0115,0;3.8844,-4.026,0;9.3492,2.0925,0;10.6367,-.1667,0;1.2915,-2.507,0;3.8939,-2.5215,0;8.0415,1.3485,0;9.3301,-.9126,0;.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;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;
Duplicates	CHEMBL104737
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104737.sdf