CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107619 (8138)

Formula C₂₆H₂₅N₃O₂

MW 411.5

InChIKey HPSOFZODPZQTAH-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.9207

PSA 63.13

MR 128.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.22887

PM7_Total_Energy_ev -4680.66808

PM7_Electronic_Energy_ev -41502.28868

PM7_Dipole_Debye 6.45383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 433.42

PM7_COSMO_Volue_cubic_ang 496.73

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.3804661738912554

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

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)Nc4cccc(c4)C)C)C)C

Canonical_SMILES O=C(Nc1n(C)c(=O)c2c(c1c1ccccc1)cc(c(c2)C)C)Nc1cccc(c1)C

InChI 1/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)/f/h27-28H

InChI_3D 1S/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,7,5,6,8,11,9,10,15,16,17,12,18,13,14,19,21,20,22,28,29,27,30,31/E:(6,7)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;d9;d10s13;s7d11;s9;s10d16;d8s11;s12s13;s14;d19;;s15;s16;s17;;s20s21s26;s18s22;s21s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;8.4769,1.0974,0;1.7238,-2.7581,0;3.4588,-2.7678,0;9.3386,.59,0;7.6035,.5997,0;.8707,-.4993,0;.8707,1.5185,0;8.4626,-.9077,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;9.3359,-.41,0;;0,1.0089,0;7.592,-.4054,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;10.1998,-.9136,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;3.4848,1.0014,0;6.7231,-.9005,0;4.9911,-.8908,0;2.6154,2.5125,0;5.8655,.6043,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.4804,1.5974,0;1.2915,-2.507,0;3.8939,-2.5215,0;9.773,.8376,0;7.1727,.8534,0;.8712,-.9993,0;.8707,2.0185,0;8.4612,-1.4077,0;10.4516,-.4816,0;9.948,-1.3456,0;10.6318,-1.1654,0;-.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;6.7203,-1.4005,0;4.9883,-1.3908,0;

Duplicates CHEMBL107619

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.sdf

Formula	C₂₆H₂₅N₃O₂
MW	411.5
InChIKey	HPSOFZODPZQTAH-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.9207
PSA	63.13
MR	128.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.22887
PM7_Total_Energy_ev	-4680.66808
PM7_Electronic_Energy_ev	-41502.28868
PM7_Dipole_Debye	6.45383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	433.42
PM7_COSMO_Volue_cubic_ang	496.73
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.3804661738912554
OPENEYE_Name	1-(m-tolyl)-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)Nc4cccc(c4)C)C)C)C
Canonical_SMILES	O=C(Nc1n(C)c(=O)c2c(c1c1ccccc1)cc(c(c2)C)C)Nc1cccc(c1)C
InChI	1/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)/f/h27-28H
InChI_3D	1S/C26H25N3O2/c1-16-9-8-12-20(13-16)27-26(31)28-24-23(19-10-6-5-7-11-19)21-14-17(2)18(3)15-22(21)25(30)29(24)4/h5-15H,1-4H3,(H2,27,28,31)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,7,5,6,8,11,9,10,15,16,17,12,18,13,14,19,21,20,22,28,29,27,30,31/E:(6,7)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;d9;d10s13;s7d11;s9;s10d16;d8s11;s12s13;s14;d19;;s15;s16;s17;;s20s21s26;s18s22;s21s22;d20;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;8.4769,1.0974,0;1.7238,-2.7581,0;3.4588,-2.7678,0;9.3386,.59,0;7.6035,.5997,0;.8707,-.4993,0;.8707,1.5185,0;8.4626,-.9077,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;9.3359,-.41,0;;0,1.0089,0;7.592,-.4054,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;10.1998,-.9136,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;3.4848,1.0014,0;6.7231,-.9005,0;4.9911,-.8908,0;2.6154,2.5125,0;5.8655,.6043,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;8.4804,1.5974,0;1.2915,-2.507,0;3.8939,-2.5215,0;9.773,.8376,0;7.1727,.8534,0;.8712,-.9993,0;.8707,2.0185,0;8.4612,-1.4077,0;10.4516,-.4816,0;9.948,-1.3456,0;10.6318,-1.1654,0;-.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;6.7203,-1.4005,0;4.9883,-1.3908,0;
Duplicates	CHEMBL107619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107619.sdf