CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11942_t0 (9661)

Formula C₁₇H₁₁F₆N₇O

MW 443.32

InChIKey DEVSOMFAQLZNKR-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.8506

PSA 97.62

MR 94.0744

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.13715

PM7_Total_Energy_ev -6626.48591

PM7_Electronic_Energy_ev -48019.95133

PM7_Dipole_Debye 5.95162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -2.067

PM7_COSMO_Area_square_ang 368.91

PM7_COSMO_Volue_cubic_ang 449.07

PM7_Electron_Affinity_ev 2.067

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 4.361163132694938

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

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)NNc3cnccn3

Canonical_SMILES O=C(/C=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1

InChI 1/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/f/h27-28H

InChI_3D 1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-

AuxInfo 1/1/N:13,4,5,14,1,2,3,6,7,8,9,10,11,15,12,16,17,26,27,28,29,30,31,18,19,20,23,24,21,22,25/E:(5,6)(11,12)(16,17)(18,19,20,21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHH/rB:;;;d4;;;d1s2;s1d3;d2s3;s6;s8;;w13;s13;s9;s10;s4d6;s5d11;d7s12;d12;s7s14s21;s11;s15s23;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s23;s24;/rC:3.6793,8.7665,0;2.2684,7.7567,0;2.0992,9.4834,0;;0,1.0051,0;1.7348,0,0;5.1558,6.0848,0;3.2688,7.8547,0;3.0996,9.5814,0;1.6785,8.5706,0;1.7348,1.0051,0;3.852,7.0424,0;3.4755,4.0001,0;4.343,4.4976,0;3.4726,3.0001,0;3.5141,10.4915,0;.6833,8.4731,0;.8674,-.4976,0;.8674,1.5126,0;4.8535,7.0379,0;3.536,6.092,0;4.3459,5.4976,0;2.6023,1.5026,0;2.6052,2.5026,0;4.3372,2.4976,0;2.6041,10.906,0;4.4242,10.0769,0;3.9286,11.4015,0;.7808,7.4778,0;.5858,9.4683,0;-.312,8.3756,0;4.1769,8.8153,0;2.0631,7.3008,0;1.8094,9.8909,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.6307,5.9284,0;3.0432,4.2513,0;4.7753,4.2463,0;3.0346,1.2513,0;2.1729,2.7538,0;

Duplicates DB11942_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.sdf

Formula	C₁₇H₁₁F₆N₇O
MW	443.32
InChIKey	DEVSOMFAQLZNKR-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.8506
PSA	97.62
MR	94.0744
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.13715
PM7_Total_Energy_ev	-6626.48591
PM7_Electronic_Energy_ev	-48019.95133
PM7_Dipole_Debye	5.95162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-2.067
PM7_COSMO_Area_square_ang	368.91
PM7_COSMO_Volue_cubic_ang	449.07
PM7_Electron_Affinity_ev	2.067
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	4.361163132694938
OPENEYE_Name	(~{Z})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}'-pyrazin-2-yl-prop-2-enehydrazide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=CC(=O)NNc3cnccn3
Canonical_SMILES	O=C(/C=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1
InChI	1/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/f/h27-28H
InChI_3D	1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
AuxInfo	1/1/N:13,4,5,14,1,2,3,6,7,8,9,10,11,15,12,16,17,26,27,28,29,30,31,18,19,20,23,24,21,22,25/E:(5,6)(11,12)(16,17)(18,19,20,21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOFFFFFFHHHHHHHHHHH/rB:;;;d4;;;d1s2;s1d3;d2s3;s6;s8;;w13;s13;s9;s10;s4d6;s5d11;d7s12;d12;s7s14s21;s11;s15s23;d15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s23;s24;/rC:3.6793,8.7665,0;2.2684,7.7567,0;2.0992,9.4834,0;;0,1.0051,0;1.7348,0,0;5.1558,6.0848,0;3.2688,7.8547,0;3.0996,9.5814,0;1.6785,8.5706,0;1.7348,1.0051,0;3.852,7.0424,0;3.4755,4.0001,0;4.343,4.4976,0;3.4726,3.0001,0;3.5141,10.4915,0;.6833,8.4731,0;.8674,-.4976,0;.8674,1.5126,0;4.8535,7.0379,0;3.536,6.092,0;4.3459,5.4976,0;2.6023,1.5026,0;2.6052,2.5026,0;4.3372,2.4976,0;2.6041,10.906,0;4.4242,10.0769,0;3.9286,11.4015,0;.7808,7.4778,0;.5858,9.4683,0;-.312,8.3756,0;4.1769,8.8153,0;2.0631,7.3008,0;1.8094,9.8909,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;5.6307,5.9284,0;3.0432,4.2513,0;4.7753,4.2463,0;3.0346,1.2513,0;2.1729,2.7538,0;
Duplicates	DB11942_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11942_t0.sdf