CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13936_t0 (11706)

Formula C₁₄H₁₀F₆N₄O

MW 364.26

InChIKey RYBKPGYFXRNMMU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.02328

PSA 77.28

MR 81.5424

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.30485

PM7_Total_Energy_ev -5688.28685

PM7_Electronic_Energy_ev -34302.51948

PM7_Dipole_Debye 5.10405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 334.24

PM7_COSMO_Volue_cubic_ang 371.49

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -5.8635

PM7_Electronigativity_ev 5.8635

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 4.054798000943507

OPENEYE_Name (5~{S})-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C2(CC(=NN2)C(F)(F)F)C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@@]1(C)NN=C(C1)C(F)(F)F

InChI 1/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,24H,5H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,24H,5H2,1H3,(H,22,25)/t12-/m0/s1

AuxInfo 1/1/N:12,2,3,4,10,1,5,7,6,8,9,11,13,14,20,21,22,23,24,25,15,18,16,17,19/E:(15,16,17)(18,19,20)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;s8;s9s10;s11;s6;s8;t1;d8;s11s16;s7s9;d9;s13;s13;s13;s14;s14;s14;s2;s3;s4;s10;s10;s12;s12;s12;s17;s18;/rC:-5.6754,-2.3825,0;-4.6594,-.9815,0;-3.7408,-.5732,0;-3.0361,-2.1586,0;-4.7616,-1.9763,0;-3.9547,-2.5669,0;-2.9245,-1.1597,0;1.0015,0,0;-1.9056,.241,0;;-.3065,.9518,0;-1.1837,2.4661,0;-4.0612,-3.5612,0;1.5883,-.8097,0;-6.5892,-2.7887,0;1.3133,.9518,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-3.0669,-3.6678,0;-5.0555,-3.4546,0;-4.1678,-4.5555,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-5.0641,-.6879,0;-3.6898,-.0758,0;-2.6326,-2.4539,0;.0518,-.4973,0;-.4893,-.1031,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;.5,2.0426,0;-1.6064,-1.0476,0;

Duplicates DB13936_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.sdf

Formula	C₁₄H₁₀F₆N₄O
MW	364.26
InChIKey	RYBKPGYFXRNMMU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.02328
PSA	77.28
MR	81.5424
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.30485
PM7_Total_Energy_ev	-5688.28685
PM7_Electronic_Energy_ev	-34302.51948
PM7_Dipole_Debye	5.10405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	334.24
PM7_COSMO_Volue_cubic_ang	371.49
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-5.8635
PM7_Electronigativity_ev	5.8635
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	4.054798000943507
OPENEYE_Name	(5~{S})-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C2(CC(=NN2)C(F)(F)F)C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@@]1(C)NN=C(C1)C(F)(F)F
InChI	1/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,24H,5H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C14H10F6N4O/c1-12(5-10(23-24-12)14(18,19)20)11(25)22-8-3-2-7(6-21)9(4-8)13(15,16)17/h2-4,24H,5H2,1H3,(H,22,25)/t12-/m0/s1
AuxInfo	1/1/N:12,2,3,4,10,1,5,7,6,8,9,11,13,14,20,21,22,23,24,25,15,18,16,17,19/E:(15,16,17)(18,19,20)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;s8;s9s10;s11;s6;s8;t1;d8;s11s16;s7s9;d9;s13;s13;s13;s14;s14;s14;s2;s3;s4;s10;s10;s12;s12;s12;s17;s18;/rC:-5.6754,-2.3825,0;-4.6594,-.9815,0;-3.7408,-.5732,0;-3.0361,-2.1586,0;-4.7616,-1.9763,0;-3.9547,-2.5669,0;-2.9245,-1.1597,0;1.0015,0,0;-1.9056,.241,0;;-.3065,.9518,0;-1.1837,2.4661,0;-4.0612,-3.5612,0;1.5883,-.8097,0;-6.5892,-2.7887,0;1.3133,.9518,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-3.0669,-3.6678,0;-5.0555,-3.4546,0;-4.1678,-4.5555,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-5.0641,-.6879,0;-3.6898,-.0758,0;-2.6326,-2.4539,0;.0518,-.4973,0;-.4893,-.1031,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;.5,2.0426,0;-1.6064,-1.0476,0;
Duplicates	DB13936_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t0.sdf