CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08047 (7576)

Formula C₁₇H₁₃F₃N₂O₂

MW 334.3

InChIKey ZDUDMCQPFKPISO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.3193

PSA 58.28

MR 84.619

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.92222

PM7_Total_Energy_ev -4621.9961

PM7_Electronic_Energy_ev -30820.45605

PM7_Dipole_Debye 2.9014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 359.86

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.0107420133968827

OPENEYE_Name 4-[1-allyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

SMILES c1cc2c(c(c1)C(F)(F)F)n(nc2c3ccc(cc3O)O)CC=C

Canonical_SMILES C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O

InChI 1/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

InChI_3D 1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

AuxInfo 1/0/N:14,15,1,2,4,5,3,16,6,11,8,7,9,12,13,10,17,22,23,24,18,19,20,21/E:(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d4;d7s9;s5d6;s6d8;s7s8;;d14;s15;s9;d13;s10s16s18;s11;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s20;s21;/rC:;.868,-.4979,0;2.3279,-2.0087,0;0,1.0058,0;2.6369,-2.9598,0;4.2886,-2.4285,0;1.736,-.0013,0;3.0028,-1.2637,0;.868,1.5137,0;1.736,1.0058,0;3.6138,-3.1735,0;3.9866,-1.4698,0;2.6938,-.3126,0;4.2901,3.4268,0;3.3119,3.2189,0;3.0028,2.2678,0;.868,3.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.9186,-4.1259,0;4.6579,-.7287,0;-.132,3.2637,0;1.868,3.2637,0;.868,4.2637,0;-.4327,-.2506,0;.8677,-.9979,0;1.839,-1.9039,0;-.4337,1.2545,0;2.3012,-3.3303,0;4.7771,-2.5353,0;4.4446,3.9023,0;4.6246,3.0552,0;2.9773,3.5905,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4072,-4.232,0;4.5048,-.2527,0;

Duplicates DB08047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.sdf

Formula	C₁₇H₁₃F₃N₂O₂
MW	334.3
InChIKey	ZDUDMCQPFKPISO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.3193
PSA	58.28
MR	84.619
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.92222
PM7_Total_Energy_ev	-4621.9961
PM7_Electronic_Energy_ev	-30820.45605
PM7_Dipole_Debye	2.9014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	359.86
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.0107420133968827
OPENEYE_Name	4-[1-allyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
SMILES	c1cc2c(c(c1)C(F)(F)F)n(nc2c3ccc(cc3O)O)CC=C
Canonical_SMILES	C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O
InChI	1/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChI_3D	1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
AuxInfo	1/0/N:14,15,1,2,4,5,3,16,6,11,8,7,9,12,13,10,17,22,23,24,18,19,20,21/E:(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;d4;d7s9;s5d6;s6d8;s7s8;;d14;s15;s9;d13;s10s16s18;s11;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s20;s21;/rC:;.868,-.4979,0;2.3279,-2.0087,0;0,1.0058,0;2.6369,-2.9598,0;4.2886,-2.4285,0;1.736,-.0013,0;3.0028,-1.2637,0;.868,1.5137,0;1.736,1.0058,0;3.6138,-3.1735,0;3.9866,-1.4698,0;2.6938,-.3126,0;4.2901,3.4268,0;3.3119,3.2189,0;3.0028,2.2678,0;.868,3.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.9186,-4.1259,0;4.6579,-.7287,0;-.132,3.2637,0;1.868,3.2637,0;.868,4.2637,0;-.4327,-.2506,0;.8677,-.9979,0;1.839,-1.9039,0;-.4337,1.2545,0;2.3012,-3.3303,0;4.7771,-2.5353,0;4.4446,3.9023,0;4.6246,3.0552,0;2.9773,3.5905,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4072,-4.232,0;4.5048,-.2527,0;
Duplicates	DB08047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08047.sdf