CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183695 (98478)

Formula C₁₄H₁₂F₃N₃O₃

MW 327.27

InChIKey JDWWTHXBTRAAOT-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.1668

PSA 84.23

MR 72.1434

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.58131

PM7_Total_Energy_ev -4721.72019

PM7_Electronic_Energy_ev -28404.96533

PM7_Dipole_Debye 1.92776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 323.89

PM7_COSMO_Volue_cubic_ang 346.86

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.670981729169333

OPENEYE_Name 3,5-dimethyl-~{N}'-[4-(trifluoromethyl)benzoyl]isoxazole-4-carbohydrazide

SMILES c1cc(ccc1C(=O)NNC(=O)c2c(noc2C)C)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1c(C)noc1C

InChI 1/C14H12F3N3O3/c1-7-11(8(2)23-20-7)13(22)19-18-12(21)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C14H12F3N3O3/c1-7-11(8(2)23-20-7)13(22)19-18-12(21)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)

AuxInfo 1/1/N:12,13,1,2,3,4,8,9,5,7,6,10,11,14,21,22,23,16,17,15,18,19,20/E:(3,4)(5,6)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s5;s6;s8;s9;s7;d8;s10;s11s16;d10;d11;s9s15;s14;s14;s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s16;s17;/rC:-.5473,-5.1658,0;-1.9496,-4.1442,0;-1.1392,-5.9783,0;-2.5415,-4.9566,0;-.9555,-4.2529,0;;-2.1393,-5.8778,0;1.0015,0,0;-.3065,.9518,0;-.3666,-3.4446,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7281,-6.686,0;1.3133,.9518,0;-.7722,-2.5306,0;-.1833,-1.7223,0;.6278,-3.5505,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.9199,-7.2749,0;-3.5364,-6.0972,0;-3.317,-7.4943,0;-.05,-5.218,0;-2.1517,-3.6868,0;-.9351,-6.4347,0;-3.0385,-4.9022,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.2693,-2.4777,0;.3139,-1.7752,0;

Duplicates ChEBI183695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.sdf

Formula	C₁₄H₁₂F₃N₃O₃
MW	327.27
InChIKey	JDWWTHXBTRAAOT-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.1668
PSA	84.23
MR	72.1434
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.58131
PM7_Total_Energy_ev	-4721.72019
PM7_Electronic_Energy_ev	-28404.96533
PM7_Dipole_Debye	1.92776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	323.89
PM7_COSMO_Volue_cubic_ang	346.86
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.670981729169333
OPENEYE_Name	3,5-dimethyl-~{N}'-[4-(trifluoromethyl)benzoyl]isoxazole-4-carbohydrazide
SMILES	c1cc(ccc1C(=O)NNC(=O)c2c(noc2C)C)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1c(C)noc1C
InChI	1/C14H12F3N3O3/c1-7-11(8(2)23-20-7)13(22)19-18-12(21)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C14H12F3N3O3/c1-7-11(8(2)23-20-7)13(22)19-18-12(21)9-3-5-10(6-4-9)14(15,16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)
AuxInfo	1/1/N:12,13,1,2,3,4,8,9,5,7,6,10,11,14,21,22,23,16,17,15,18,19,20/E:(3,4)(5,6)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s3d4;s6;d6;s5;s6;s8;s9;s7;d8;s10;s11s16;d10;d11;s9s15;s14;s14;s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s16;s17;/rC:-.5473,-5.1658,0;-1.9496,-4.1442,0;-1.1392,-5.9783,0;-2.5415,-4.9566,0;-.9555,-4.2529,0;;-2.1393,-5.8778,0;1.0015,0,0;-.3065,.9518,0;-.3666,-3.4446,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.7281,-6.686,0;1.3133,.9518,0;-.7722,-2.5306,0;-.1833,-1.7223,0;.6278,-3.5505,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.9199,-7.2749,0;-3.5364,-6.0972,0;-3.317,-7.4943,0;-.05,-5.218,0;-2.1517,-3.6868,0;-.9351,-6.4347,0;-3.0385,-4.9022,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.2693,-2.4777,0;.3139,-1.7752,0;
Duplicates	ChEBI183695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183695.sdf