CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183663 (98452)

Formula C₁₈H₁₉F₃N₂O₂

MW 352.36

InChIKey KEAVQUNOBIAQSK-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.1007

PSA 41.57

MR 89.6307

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.00591

PM7_Total_Energy_ev -4828.02449

PM7_Electronic_Energy_ev -33326.89727

PM7_Dipole_Debye 5.58043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 357.24

PM7_COSMO_Volue_cubic_ang 404.68

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.375527894983591

OPENEYE_Name 1-benzyl-1-isopropyl-3-[4-(trifluoromethoxy)phenyl]urea

SMILES c1ccc(cc1)CN(C(=O)Nc2ccc(cc2)OC(F)(F)F)C(C)C

Canonical_SMILES CC(N(C(=O)Nc1ccc(cc1)OC(F)(F)F)Cc1ccccc1)C

InChI 1/C18H19F3N2O2/c1-13(2)23(12-14-6-4-3-5-7-14)17(24)22-15-8-10-16(11-9-15)25-18(19,20)21/h3-11,13H,12H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H19F3N2O2/c1-13(2)23(12-14-6-4-3-5-7-14)17(24)22-15-8-10-16(11-9-15)25-18(19,20)21/h3-11,13H,12H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,13,18,23,24,25,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s10;s14s15;;s11s13;s13s16s17;d13;s12s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5952,5.5104,0;-3.4627,4.0079,0;-3.4657,6.013,0;-4.3332,4.5105,0;0,2.0104,0;-2.5981,4.5104,0;-4.3391,5.5156,0;-.866,4.5104,0;.366,5.3764,0;1.366,3.6444,0;0,3.0104,0;.866,4.5104,0;-5.8547,7.3906,0;-1.7321,4.0104,0;0,4.0104,0;-.866,5.5104,0;-5.8547,6.3906,0;-4.8547,7.3906,0;-6.8547,7.3906,0;-5.8547,8.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1618,5.7598,0;-3.4619,3.5079,0;-3.4642,6.513,0;-4.7655,4.2592,0;.799,5.6264,0;-.067,5.1264,0;.116,5.8094,0;.933,3.3944,0;1.616,3.2114,0;1.799,3.8944,0;.5,3.0104,0;-.5,3.0104,0;1.299,4.7604,0;-1.7321,3.5104,0;

Duplicates ChEBI183663

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.sdf

Formula	C₁₈H₁₉F₃N₂O₂
MW	352.36
InChIKey	KEAVQUNOBIAQSK-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.1007
PSA	41.57
MR	89.6307
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.00591
PM7_Total_Energy_ev	-4828.02449
PM7_Electronic_Energy_ev	-33326.89727
PM7_Dipole_Debye	5.58043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	357.24
PM7_COSMO_Volue_cubic_ang	404.68
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.375527894983591
OPENEYE_Name	1-benzyl-1-isopropyl-3-[4-(trifluoromethoxy)phenyl]urea
SMILES	c1ccc(cc1)CN(C(=O)Nc2ccc(cc2)OC(F)(F)F)C(C)C
Canonical_SMILES	CC(N(C(=O)Nc1ccc(cc1)OC(F)(F)F)Cc1ccccc1)C
InChI	1/C18H19F3N2O2/c1-13(2)23(12-14-6-4-3-5-7-14)17(24)22-15-8-10-16(11-9-15)25-18(19,20)21/h3-11,13H,12H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H19F3N2O2/c1-13(2)23(12-14-6-4-3-5-7-14)17(24)22-15-8-10-16(11-9-15)25-18(19,20)21/h3-11,13H,12H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,17,10,11,12,13,18,23,24,25,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(19,20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s10;s14s15;;s11s13;s13s16s17;d13;s12s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5952,5.5104,0;-3.4627,4.0079,0;-3.4657,6.013,0;-4.3332,4.5105,0;0,2.0104,0;-2.5981,4.5104,0;-4.3391,5.5156,0;-.866,4.5104,0;.366,5.3764,0;1.366,3.6444,0;0,3.0104,0;.866,4.5104,0;-5.8547,7.3906,0;-1.7321,4.0104,0;0,4.0104,0;-.866,5.5104,0;-5.8547,6.3906,0;-4.8547,7.3906,0;-6.8547,7.3906,0;-5.8547,8.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1618,5.7598,0;-3.4619,3.5079,0;-3.4642,6.513,0;-4.7655,4.2592,0;.799,5.6264,0;-.067,5.1264,0;.116,5.8094,0;.933,3.3944,0;1.616,3.2114,0;1.799,3.8944,0;.5,3.0104,0;-.5,3.0104,0;1.299,4.7604,0;-1.7321,3.5104,0;
Duplicates	ChEBI183663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183663.sdf