CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104075 (4209)

Formula C₂₅H₂₂FN₃O₂

MW 415.47

InChIKey VCOZZVXBJBIFFG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

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 0

XLogP3 0

XLogP 4.84

logP 5.0815

PSA 54.34

MR 121.756

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.83987

PM7_Total_Energy_ev -4982.05764

PM7_Electronic_Energy_ev -42594.754

PM7_Dipole_Debye 5.73998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 408.58

PM7_COSMO_Volue_cubic_ang 490.78

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.4898964932823864

OPENEYE_Name 1-benzyl-3-[4-(4-fluorophenyl)-2-methyl-1-oxo-3-isoquinolyl]-1-methyl-urea

SMILES c1ccc(cc1)CN(C(=O)Nc2c(c3ccccc3c(=O)n2C)c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)c1c(NC(=O)N(Cc2ccccc2)C)n(C)c(=O)c2c1cccc2

InChI 1/C25H22FN3O2/c1-28(16-17-8-4-3-5-9-17)25(31)27-23-22(18-12-14-19(26)15-13-18)20-10-6-7-11-21(20)24(30)29(23)2/h3-15H,16H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H22FN3O2/c1-28(16-17-8-4-3-5-9-17)25(31)27-23-22(18-12-14-19(26)15-13-18)20-10-6-7-11-21(20)24(30)29(23)2/h3-15H,16H2,1-2H3,(H,27,31)

AuxInfo 1/1/N:24,23,1,4,5,2,3,10,11,6,7,8,9,12,13,25,17,14,18,15,16,19,21,20,22,31,27,28,26,29,30/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14s15;s16;d19;;;;s17;s20s21s23;s21s22;s22s24s25;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:10.2074,1.0852,0;;0,1.0089,0;9.3457,1.5925,0;10.2047,.0851,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;8.4723,1.0948,0;9.3314,-.4126,0;3.4533,-3.7628,0;1.7183,-3.7531,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;2.5829,-4.2656,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;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;2.5774,-5.2656,0;10.6419,1.3327,0;-.4326,-.2506,0;-.4338,1.2576,0;9.3492,2.0925,0;10.6367,-.1667,0;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;8.0415,1.3485,0;9.3301,-.9126,0;3.8856,-4.0139,0;1.2832,-3.9994,0;4.6012,1.0624,0;4.1058,1.9311,0;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 CHEMBL104075

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.sdf

Formula	C₂₅H₂₂FN₃O₂
MW	415.47
InChIKey	VCOZZVXBJBIFFG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
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	0
XLogP3	0
XLogP	4.84
logP	5.0815
PSA	54.34
MR	121.756
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.83987
PM7_Total_Energy_ev	-4982.05764
PM7_Electronic_Energy_ev	-42594.754
PM7_Dipole_Debye	5.73998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	408.58
PM7_COSMO_Volue_cubic_ang	490.78
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.4898964932823864
OPENEYE_Name	1-benzyl-3-[4-(4-fluorophenyl)-2-methyl-1-oxo-3-isoquinolyl]-1-methyl-urea
SMILES	c1ccc(cc1)CN(C(=O)Nc2c(c3ccccc3c(=O)n2C)c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)c1c(NC(=O)N(Cc2ccccc2)C)n(C)c(=O)c2c1cccc2
InChI	1/C25H22FN3O2/c1-28(16-17-8-4-3-5-9-17)25(31)27-23-22(18-12-14-19(26)15-13-18)20-10-6-7-11-21(20)24(30)29(23)2/h3-15H,16H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H22FN3O2/c1-28(16-17-8-4-3-5-9-17)25(31)27-23-22(18-12-14-19(26)15-13-18)20-10-6-7-11-21(20)24(30)29(23)2/h3-15H,16H2,1-2H3,(H,27,31)
AuxInfo	1/1/N:24,23,1,4,5,2,3,10,11,6,7,8,9,12,13,25,17,14,18,15,16,19,21,20,22,31,27,28,26,29,30/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6;d7s15;d10s11;s12d13;s14s15;s16;d19;;;;s17;s20s21s23;s21s22;s22s24s25;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:10.2074,1.0852,0;;0,1.0089,0;9.3457,1.5925,0;10.2047,.0851,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;8.4723,1.0948,0;9.3314,-.4126,0;3.4533,-3.7628,0;1.7183,-3.7531,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;2.5829,-4.2656,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;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;2.5774,-5.2656,0;10.6419,1.3327,0;-.4326,-.2506,0;-.4338,1.2576,0;9.3492,2.0925,0;10.6367,-.1667,0;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;8.0415,1.3485,0;9.3301,-.9126,0;3.8856,-4.0139,0;1.2832,-3.9994,0;4.6012,1.0624,0;4.1058,1.9311,0;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	CHEMBL104075
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104075.sdf