CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101460_t0 (1537)

Formula C₁₆H₉F₄N₅O₃

MW 395.28

InChIKey TYDCSBIODGKAMY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 4.0733

PSA 109.47

MR 87.7747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.98523

PM7_Total_Energy_ev -5760.98639

PM7_Electronic_Energy_ev -37170.07039

PM7_Dipole_Debye 4.34191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.846

PM7_COSMO_Area_square_ang 360.24

PM7_COSMO_Volue_cubic_ang 393.89

PM7_Electron_Affinity_ev 1.846

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 4.211058963184597

OPENEYE_Name 3-fluoro-~{N}-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide

SMILES c1cc(ccc1n2c(cc(n2)C(F)(F)F)[N+](=O)[O-])NC(=O)c3ccncc3F

Canonical_SMILES O=C(c1ccncc1F)Nc1ccc(cc1)n1nc(cc1[N](=O)O)C(F)(F)F

InChI 1/C16H9F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)/f/h22H

InChI_3D 1S/C16H10F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)(H,27,28)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,25,26,27,28,17,20,18,19,21,23,22,24/E:(1,2)(3,4)(18,19,20)(27,28)/F:m/E:m/CRV:25.5/rA:37nCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;s13;s7d8;d13;s10s14s18;s11s15;s14;s21;d15;d21;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.8028,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.8016,0;1.6757,-6.8499,0;0,-1,0;-.2187,-8.6117,0;0,2.0104,0;.0539,-6.8517,0;.866,-6.2604,0;.866,-1.5,0;2.6267,-6.5407,0;2.8344,-5.5625,0;-.866,-1.5,0;3.37,-7.2097,0;1.7328,-.0038,0;.5914,-9.198,0;-1.0288,-8.0254,0;-.805,-9.4218,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-8.2073,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;

Duplicates CHEMBL101460_t0;CHEMBL101460_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.sdf

Formula	C₁₆H₉F₄N₅O₃
MW	395.28
InChIKey	TYDCSBIODGKAMY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	4.0733
PSA	109.47
MR	87.7747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.98523
PM7_Total_Energy_ev	-5760.98639
PM7_Electronic_Energy_ev	-37170.07039
PM7_Dipole_Debye	4.34191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.846
PM7_COSMO_Area_square_ang	360.24
PM7_COSMO_Volue_cubic_ang	393.89
PM7_Electron_Affinity_ev	1.846
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	4.211058963184597
OPENEYE_Name	3-fluoro-~{N}-[4-[5-nitro-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILES	c1cc(ccc1n2c(cc(n2)C(F)(F)F)[N+](=O)[O-])NC(=O)c3ccncc3F
Canonical_SMILES	O=C(c1ccncc1F)Nc1ccc(cc1)n1nc(cc1[N](=O)O)C(F)(F)F
InChI	1/C16H9F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)/f/h22H
InChI_3D	1S/C16H10F4N5O3/c17-12-8-21-6-5-11(12)15(26)22-9-1-3-10(4-2-9)24-14(25(27)28)7-13(23-24)16(18,19)20/h1-8H,(H,22,26)(H,27,28)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,11,10,9,12,13,14,15,16,25,26,27,28,17,20,18,19,21,23,22,24/E:(1,2)(3,4)(18,19,20)(27,28)/F:m/E:m/CRV:25.5/rA:37nCCCCCCCCCCCCCCCCNNNNN+O-OOFFFFHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s8d9;s6;d6;s9;s13;s7d8;d13;s10s14s18;s11s15;s14;s21;d15;d21;s12;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;-.8675,.4975,0;1.3676,-7.8028,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;.8675,.4975,0;.3676,-7.8016,0;1.6757,-6.8499,0;0,-1,0;-.2187,-8.6117,0;0,2.0104,0;.0539,-6.8517,0;.866,-6.2604,0;.866,-1.5,0;2.6267,-6.5407,0;2.8344,-5.5625,0;-.866,-1.5,0;3.37,-7.2097,0;1.7328,-.0038,0;.5914,-9.198,0;-1.0288,-8.0254,0;-.805,-9.4218,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-1.3001,.2469,0;1.6615,-8.2073,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;
Duplicates	CHEMBL101460_t0;CHEMBL101460_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101460_t0.sdf