CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102486 (2632)

Formula C₁₈H₁₃ClF₃N₃O

MW 379.77

InChIKey DKQJYWYDCNOSGF-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.6926

PSA 54.02

MR 93.7454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.79647

PM7_Total_Energy_ev -4904.54381

PM7_Electronic_Energy_ev -33022.4689

PM7_Dipole_Debye 5.52969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 362.72

PM7_COSMO_Volue_cubic_ang 404.65

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.2955201607546165

OPENEYE_Name 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-isoquinolyl)urea

SMILES c1cc2cnccc2c(c1)NC(=O)NCc3ccc(c(c3)C(F)(F)F)Cl

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,17,9,12,10,11,13,15,14,16,18,26,23,24,25,19,21,20,22/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;s7;d4s11;s5d13;;s12;s13;s8d9;s14s16;s16s17;d16;s18;s18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;;-2.5897,-5.5056,0;2.6039,-.5053,0;-2.5888,-3.5005,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;-3.4588,-4.004,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.3238,-3.5024,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.8255,-4.3675,0;-3.8222,-2.6373,0;-5.1889,-3.0007,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-.4326,-.2506,0;-2.5876,-6.0056,0;2.6011,-1.0053,0;-2.5886,-3.0005,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL102486

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.sdf

Formula	C₁₈H₁₃ClF₃N₃O
MW	379.77
InChIKey	DKQJYWYDCNOSGF-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.6926
PSA	54.02
MR	93.7454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.79647
PM7_Total_Energy_ev	-4904.54381
PM7_Electronic_Energy_ev	-33022.4689
PM7_Dipole_Debye	5.52969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	362.72
PM7_COSMO_Volue_cubic_ang	404.65
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.2955201607546165
OPENEYE_Name	1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-isoquinolyl)urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCc3ccc(c(c3)C(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCc1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C18H13ClF3N3O/c19-15-5-4-11(8-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,17,9,12,10,11,13,15,14,16,18,26,23,24,25,19,21,20,22/E:(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;;s2s9;s6d10;s3d7;s7;d4s11;s5d13;;s12;s13;s8d9;s14s16;s16s17;d16;s18;s18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;;-2.5897,-5.5056,0;2.6039,-.5053,0;-2.5888,-3.5005,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;-3.4588,-4.004,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.3238,-3.5024,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.8255,-4.3675,0;-3.8222,-2.6373,0;-5.1889,-3.0007,0;-4.3291,-5.5101,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-.4326,-.2506,0;-2.5876,-6.0056,0;2.6011,-1.0053,0;-2.5886,-3.0005,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL102486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102486.sdf