CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12207_t0 (9952)

Formula C₁₈H₁₂F₆N₆O

MW 442.33

InChIKey OPAKEJZFFCECPN-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.4556

PSA 84.73

MR 96.2794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.77225

PM7_Total_Energy_ev -6577.3049

PM7_Electronic_Energy_ev -47960.24511

PM7_Dipole_Debye 3.13439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.751

PM7_COSMO_Area_square_ang 372.73

PM7_COSMO_Volue_cubic_ang 456.36

PM7_Electron_Affinity_ev 1.751

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 3.8861578790586835

OPENEYE_Name (~{Z})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-(2-pyridyl)prop-2-enehydrazide

SMILES c1ccnc(c1)NNC(=O)C=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(/C=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1ccccn1

InChI 1/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/f/h27-28H

InChI_3D 1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-

AuxInfo 1/1/N:1,2,3,14,7,15,4,5,6,8,9,10,11,12,16,13,17,18,26,27,28,29,30,31,19,20,23,24,21,22,25/E:(7,8)(12,13)(17,18)(19,20,21,22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4s5;s4d6;d5s6;d3;s9;;w14;s14;s10;s11;d7s12;d8s13;d13;s8s15s21;s12;s16s23;d16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8125,9.264,0;1.4015,8.2543,0;1.2324,9.981,0;-.8675,1.5027,0;4.2888,6.5822,0;2.4019,8.3522,0;2.2328,10.0789,0;.8117,9.0682,0;.8675,1.5027,0;2.9851,7.5398,0;2.6084,4.4976,0;3.4759,4.995,0;2.6054,3.4976,0;2.6474,10.989,0;-.1836,8.9707,0;0,2.0104,0;3.9865,7.5354,0;2.669,6.5894,0;3.4788,5.995,0;1.735,2.0001,0;1.7379,3.0001,0;3.47,2.995,0;1.7374,11.4035,0;3.5574,10.5744,0;3.062,11.899,0;-.0862,7.9755,0;-.281,9.966,0;-1.1788,8.8733,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.3101,9.3127,0;1.1962,7.7983,0;.9426,10.3885,0;-1.3012,1.7514,0;4.7637,6.4258,0;2.1761,4.7489,0;3.9082,4.7437,0;2.1673,1.7489,0;1.3057,3.2514,0;

Duplicates DB12207_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.sdf

Formula	C₁₈H₁₂F₆N₆O
MW	442.33
InChIKey	OPAKEJZFFCECPN-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.4556
PSA	84.73
MR	96.2794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.77225
PM7_Total_Energy_ev	-6577.3049
PM7_Electronic_Energy_ev	-47960.24511
PM7_Dipole_Debye	3.13439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.751
PM7_COSMO_Area_square_ang	372.73
PM7_COSMO_Volue_cubic_ang	456.36
PM7_Electron_Affinity_ev	1.751
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	3.8861578790586835
OPENEYE_Name	(~{Z})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-(2-pyridyl)prop-2-enehydrazide
SMILES	c1ccnc(c1)NNC(=O)C=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(/C=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1ccccn1
InChI	1/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/f/h27-28H
InChI_3D	1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-
AuxInfo	1/1/N:1,2,3,14,7,15,4,5,6,8,9,10,11,12,16,13,17,18,26,27,28,29,30,31,19,20,23,24,21,22,25/E:(7,8)(12,13)(17,18)(19,20,21,22,23,24)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;s1;;;;s2;;d4s5;s4d6;d5s6;d3;s9;;w14;s14;s10;s11;d7s12;d8s13;d13;s8s15s21;s12;s16s23;d16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;2.8125,9.264,0;1.4015,8.2543,0;1.2324,9.981,0;-.8675,1.5027,0;4.2888,6.5822,0;2.4019,8.3522,0;2.2328,10.0789,0;.8117,9.0682,0;.8675,1.5027,0;2.9851,7.5398,0;2.6084,4.4976,0;3.4759,4.995,0;2.6054,3.4976,0;2.6474,10.989,0;-.1836,8.9707,0;0,2.0104,0;3.9865,7.5354,0;2.669,6.5894,0;3.4788,5.995,0;1.735,2.0001,0;1.7379,3.0001,0;3.47,2.995,0;1.7374,11.4035,0;3.5574,10.5744,0;3.062,11.899,0;-.0862,7.9755,0;-.281,9.966,0;-1.1788,8.8733,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.3101,9.3127,0;1.1962,7.7983,0;.9426,10.3885,0;-1.3012,1.7514,0;4.7637,6.4258,0;2.1761,4.7489,0;3.9082,4.7437,0;2.1673,1.7489,0;1.3057,3.2514,0;
Duplicates	DB12207_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12207_t0.sdf