CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34878 (11317)

Formula C₁₄H₁₀ClF₃N₂O₂

MW 330.7

InChIKey KRHJDJMOIKRPNN-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.8544

PSA 61.36

MR 77.1984

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.69161

PM7_Total_Energy_ev -4482.21561

PM7_Electronic_Energy_ev -26230.75166

PM7_Dipole_Debye 4.6115

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 316.52

PM7_COSMO_Volue_cubic_ang 336.66

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.968136617770831

OPENEYE_Name 1-(5-chloro-2-hydroxy-phenyl)-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2cc(ccc2O)Cl)C(F)(F)F

Canonical_SMILES O=C(Nc1cc(Cl)ccc1O)Nc1cccc(c1)C(F)(F)F

InChI 1/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)/f/h19-20H

InChI_3D 1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,12,9,10,11,13,14,22,19,20,21,15,16,18,17/E:(16,17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s7;s4d10;s5d7;;s8;s9s13;s10s13;d13;s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.5974,6.5142,0;3.4686,6.0129,0;.8675,1.5027,0;2.6033,4.5091,0;.8675,.4975,0;0,2.0104,0;1.7321,5.0104,0;1.7335,6.0104,0;3.476,5.0078,0;.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;.8668,6.5092,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;4.3428,4.509,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.5959,7.0142,0;3.9005,6.2648,0;1.3012,1.7514,0;2.6026,4.0091,0;-.433,3.2604,0;.433,4.7604,0;.4341,6.2585,0;

Duplicates ChEBI34878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.sdf

Formula	C₁₄H₁₀ClF₃N₂O₂
MW	330.7
InChIKey	KRHJDJMOIKRPNN-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.8544
PSA	61.36
MR	77.1984
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.69161
PM7_Total_Energy_ev	-4482.21561
PM7_Electronic_Energy_ev	-26230.75166
PM7_Dipole_Debye	4.6115
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	316.52
PM7_COSMO_Volue_cubic_ang	336.66
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.968136617770831
OPENEYE_Name	1-(5-chloro-2-hydroxy-phenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2cc(ccc2O)Cl)C(F)(F)F
Canonical_SMILES	O=C(Nc1cc(Cl)ccc1O)Nc1cccc(c1)C(F)(F)F
InChI	1/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)/f/h19-20H
InChI_3D	1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,12,9,10,11,13,14,22,19,20,21,15,16,18,17/E:(16,17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNOOFFFClHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s7;s4d10;s5d7;;s8;s9s13;s10s13;d13;s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;2.5974,6.5142,0;3.4686,6.0129,0;.8675,1.5027,0;2.6033,4.5091,0;.8675,.4975,0;0,2.0104,0;1.7321,5.0104,0;1.7335,6.0104,0;3.476,5.0078,0;.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;.8668,6.5092,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;4.3428,4.509,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.5959,7.0142,0;3.9005,6.2648,0;1.3012,1.7514,0;2.6026,4.0091,0;-.433,3.2604,0;.433,4.7604,0;.4341,6.2585,0;
Duplicates	ChEBI34878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34878.sdf