CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13936_t1 (11707)

Formula C₁₄H₁₀F₆N₄O

MW 364.26

InChIKey SBCMDROWECYUAZ-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 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.00528

PSA 77.61

MR 79.3227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.40096

PM7_Total_Energy_ev -5688.07419

PM7_Electronic_Energy_ev -34565.53164

PM7_Dipole_Debye 4.47331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 331.63

PM7_COSMO_Volue_cubic_ang 371.18

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -5.908

PM7_Electronigativity_ev 5.908

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 4.110276024493641

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

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C2(CC(N=N2)C(F)(F)F)C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@@]1(C)N=N[C@@H](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/h2-4,10H,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/h2-4,10H,5H2,1H3,(H,22,25)/t10-,12-/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;s8;s11d16;s7s9;d9;s13;s13;s13;s14;s14;s14;s2;s3;s4;s8;s10;s10;s12;s12;s12;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;-.8077,1.8171,0;-4.0612,-3.5612,0;2.7127,-.3666,0;-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;2.9222,.6112,0;2.5032,-1.3444,0;3.6905,-.5761,0;-5.0641,-.6879,0;-3.6898,-.0758,0;-2.6326,-2.4539,0;.9488,-.4972,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;-1.6064,-1.0476,0;

Duplicates DB13936_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.sdf

Formula	C₁₄H₁₀F₆N₄O
MW	364.26
InChIKey	SBCMDROWECYUAZ-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	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.00528
PSA	77.61
MR	79.3227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.40096
PM7_Total_Energy_ev	-5688.07419
PM7_Electronic_Energy_ev	-34565.53164
PM7_Dipole_Debye	4.47331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	331.63
PM7_COSMO_Volue_cubic_ang	371.18
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-5.908
PM7_Electronigativity_ev	5.908
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	4.110276024493641
OPENEYE_Name	(3~{S},5~{S})-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C2(CC(N=N2)C(F)(F)F)C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)NC(=O)[C@@]1(C)N=N[C@@H](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/h2-4,10H,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/h2-4,10H,5H2,1H3,(H,22,25)/t10-,12-/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;s8;s11d16;s7s9;d9;s13;s13;s13;s14;s14;s14;s2;s3;s4;s8;s10;s10;s12;s12;s12;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;-.8077,1.8171,0;-4.0612,-3.5612,0;2.7127,-.3666,0;-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;2.9222,.6112,0;2.5032,-1.3444,0;3.6905,-.5761,0;-5.0641,-.6879,0;-3.6898,-.0758,0;-2.6326,-2.4539,0;.9488,-.4972,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;-1.6064,-1.0476,0;
Duplicates	DB13936_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13936_t1.sdf