CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15610 (12540)

Formula C₈H₇F₃N₂O₂

MW 220.16

InChIKey LOSFVIMHTOMZKT-DXMPFREMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.8491

PSA 64.35

MR 45.7271

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.90072

PM7_Total_Energy_ev -3437.93117

PM7_Electronic_Energy_ev -16463.79735

PM7_Dipole_Debye 5.51798

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 218.56

PM7_COSMO_Volue_cubic_ang 221.22

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.601584051473157

OPENEYE_Name [4-(trifluoromethoxy)phenyl]urea

SMILES c1cc(ccc1NC(=O)N)OC(F)(F)F

Canonical_SMILES NC(=O)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)/f/h13H,12H2

InChI_3D 1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,15,9,10,11,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/rA:22nCCCCCCCCNNOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7;d7;s6s8;s8;s8;s8;s1;s2;s3;s4;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,4.2604,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;-.433,-1.25,0;

Duplicates DB15610

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.sdf

Formula	C₈H₇F₃N₂O₂
MW	220.16
InChIKey	LOSFVIMHTOMZKT-DXMPFREMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.8491
PSA	64.35
MR	45.7271
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.90072
PM7_Total_Energy_ev	-3437.93117
PM7_Electronic_Energy_ev	-16463.79735
PM7_Dipole_Debye	5.51798
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	218.56
PM7_COSMO_Volue_cubic_ang	221.22
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.601584051473157
OPENEYE_Name	[4-(trifluoromethoxy)phenyl]urea
SMILES	c1cc(ccc1NC(=O)N)OC(F)(F)F
Canonical_SMILES	NC(=O)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)/f/h13H,12H2
InChI_3D	1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,15,9,10,11,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/rA:22nCCCCCCCCNNOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7;d7;s6s8;s8;s8;s8;s1;s2;s3;s4;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,4.2604,0;.866,-2.5,0;0,-1,0;1.7321,-1,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;-.433,-1.25,0;
Duplicates	DB15610
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15610.sdf