CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08043 (7571)

Formula C₁₉H₁₄F₃N₃O₂

MW 373.34

InChIKey DDDLGNOZDKDSEG-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 5.6827

PSA 63.25

MR 94.4764

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.20986

PM7_Total_Energy_ev -5068.72899

PM7_Electronic_Energy_ev -32932.62778

PM7_Dipole_Debye 2.73598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 373.67

PM7_COSMO_Volue_cubic_ang 408.29

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 3.016419897585955

OPENEYE_Name 1-[4-(4-pyridyloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccncc1

InChI 1/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18,19,25,26,27,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;d8;s9;s2d10;s4d5;d3s10;s6d7;s8d9;;s13;s11d12;s14s18;s15s18;d18;s16s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:-7.5972,-1.3725,0;-8.4618,-1.875,0;-6.7266,-1.8751,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-.8675,.4975,0;.8675,.4975,0;-7.5941,-3.3776,0;-.8675,1.5027,0;.8675,1.5027,0;-8.4647,-2.875,0;-3.2566,-2.8802,0;-6.7207,-2.8802,0;-1.5155,-1.875,0;;-4.9887,-2.8802,0;-9.3314,-3.3738,0;0,2.0104,0;-4.1226,-3.3802,0;-5.8547,-3.3802,0;-4.9887,-1.8802,0;0,-1,0;-8.8327,-4.2405,0;-9.8302,-2.507,0;-10.1982,-3.8725,0;-7.5979,-.8725,0;-8.8948,-1.625,0;-6.2944,-1.6238,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-7.5956,-3.8776,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1226,-3.8802,0;-5.8547,-3.8802,0;

Duplicates DB08043

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.sdf

Formula	C₁₉H₁₄F₃N₃O₂
MW	373.34
InChIKey	DDDLGNOZDKDSEG-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	5.6827
PSA	63.25
MR	94.4764
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.20986
PM7_Total_Energy_ev	-5068.72899
PM7_Electronic_Energy_ev	-32932.62778
PM7_Dipole_Debye	2.73598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	373.67
PM7_COSMO_Volue_cubic_ang	408.29
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	3.016419897585955
OPENEYE_Name	1-[4-(4-pyridyloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccncc1
InChI	1/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18,19,25,26,27,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;d8;s9;s2d10;s4d5;d3s10;s6d7;s8d9;;s13;s11d12;s14s18;s15s18;d18;s16s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;/rC:-7.5972,-1.3725,0;-8.4618,-1.875,0;-6.7266,-1.8751,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-.8675,.4975,0;.8675,.4975,0;-7.5941,-3.3776,0;-.8675,1.5027,0;.8675,1.5027,0;-8.4647,-2.875,0;-3.2566,-2.8802,0;-6.7207,-2.8802,0;-1.5155,-1.875,0;;-4.9887,-2.8802,0;-9.3314,-3.3738,0;0,2.0104,0;-4.1226,-3.3802,0;-5.8547,-3.3802,0;-4.9887,-1.8802,0;0,-1,0;-8.8327,-4.2405,0;-9.8302,-2.507,0;-10.1982,-3.8725,0;-7.5979,-.8725,0;-8.8948,-1.625,0;-6.2944,-1.6238,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-7.5956,-3.8776,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1226,-3.8802,0;-5.8547,-3.8802,0;
Duplicates	DB08043
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08043.sdf