CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104654 (4834)

Formula C₂₅H₂₁ClFN₃O₂

MW 449.91

InChIKey JZDPXZLJGCVRBD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

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 1

XLogP3 0

XLogP 5.46

logP 5.7349

PSA 54.34

MR 126.766

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.13942

PM7_Total_Energy_ev -5235.59235

PM7_Electronic_Energy_ev -45080.45003

PM7_Dipole_Debye 7.60789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 418.69

PM7_COSMO_Volue_cubic_ang 515.37

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.6628774347549333

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

SMILES c1ccc2c(c1)c(c(n(c2=O)C)NC(=O)N(C)Cc3ccccc3Cl)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1c(NC(=O)N(Cc2ccccc2Cl)C)n(C)c(=O)c2c1cccc2

InChI 1/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)

AuxInfo 1/1/N:24,23,3,1,2,4,9,5,6,12,7,8,10,11,25,13,16,17,14,15,18,19,21,20,22,32,31,27,28,26,29,30/E:(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5;d6s14;d9;s10d11;d12s16;s13s14;s15;d19;;;;s16;s20s21s23;s21s22;s22s24s25;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:;0,1.0089,0;9.3323,1.5901,0;10.1984,1.0903,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;8.4634,1.0949,0;3.4533,-3.7628,0;1.7183,-3.7531,0;10.1958,.0851,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;2.5829,-4.2656,0;9.3269,-.4203,0;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;9.3243,-1.4203,0;-.4326,-.2506,0;-.4338,1.2576,0;9.3336,2.0901,0;10.6318,1.3398,0;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;8.0315,1.3467,0;3.8856,-4.0139,0;1.2832,-3.9994,0;10.6288,-.1647,0;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 CHEMBL104654

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.sdf

Formula	C₂₅H₂₁ClFN₃O₂
MW	449.91
InChIKey	JZDPXZLJGCVRBD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
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	1
XLogP3	0
XLogP	5.46
logP	5.7349
PSA	54.34
MR	126.766
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.13942
PM7_Total_Energy_ev	-5235.59235
PM7_Electronic_Energy_ev	-45080.45003
PM7_Dipole_Debye	7.60789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	418.69
PM7_COSMO_Volue_cubic_ang	515.37
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.6628774347549333
OPENEYE_Name	1-[(2-chlorophenyl)methyl]-3-[4-(4-fluorophenyl)-2-methyl-1-oxo-3-isoquinolyl]-1-methyl-urea
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)NC(=O)N(C)Cc3ccccc3Cl)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1c(NC(=O)N(Cc2ccccc2Cl)C)n(C)c(=O)c2c1cccc2
InChI	1/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C25H21ClFN3O2/c1-29(15-17-7-3-6-10-21(17)26)25(32)28-23-22(16-11-13-18(27)14-12-16)19-8-4-5-9-20(19)24(31)30(23)2/h3-14H,15H2,1-2H3,(H,28,32)
AuxInfo	1/1/N:24,23,3,1,2,4,9,5,6,12,7,8,10,11,25,13,16,17,14,15,18,19,21,20,22,32,31,27,28,26,29,30/E:(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5;d6s14;d9;s10d11;d12s16;s13s14;s15;d19;;;;s16;s20s21s23;s21s22;s22s24s25;d20;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:;0,1.0089,0;9.3323,1.5901,0;10.1984,1.0903,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;8.4634,1.0949,0;3.4533,-3.7628,0;1.7183,-3.7531,0;10.1958,.0851,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.4608,.0897,0;2.5829,-4.2656,0;9.3269,-.4203,0;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;9.3243,-1.4203,0;-.4326,-.2506,0;-.4338,1.2576,0;9.3336,2.0901,0;10.6318,1.3398,0;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;8.0315,1.3467,0;3.8856,-4.0139,0;1.2832,-3.9994,0;10.6288,-.1647,0;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	CHEMBL104654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104654.sdf