CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07942_t0 (7449)

Formula C₁₄H₉F₂N₃

MW 257.24

InChIKey YJCHZVXSPFPKMX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.4169

PSA 41.57

MR 67.1707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.26738

PM7_Total_Energy_ev -3329.27533

PM7_Electronic_Energy_ev -19663.03005

PM7_Dipole_Debye 6.64575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 259.59

PM7_COSMO_Volue_cubic_ang 285.06

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.0676546391752577

OPENEYE_Name 2-fluoro-4-[4-(4-fluorophenyl)-1~{H}-pyrazol-3-yl]pyridine

SMILES c1cc(ccc1c2c[nH]nc2c3ccnc(c3)F)F

Canonical_SMILES Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F

InChI 1/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)/f/h18H

InChI_3D 1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,12,11,14,13,18,19,15,17,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFFHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s5d6;d8s9;s3d4;s10s11;s6;s7d14;d13;s8s16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:-3.2165,-1.7117,0;-2.6775,-.0625,0;-4.172,-1.3994,0;-3.633,.2498,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.5017,-2.5379,0;-2.4742,-1.0416,0;;-.8107,-1.5853,0;-4.3851,-.4171,0;0,-1,0;.8675,1.5027,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-5.3356,-.1064,0;1.735,2.0001,0;-3.1127,-2.2008,0;-2.3049,.2709,0;-4.5432,-1.7344,0;-3.7347,.7393,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7962,-2.9419,0;.7931,-2.9458,0;

Duplicates DB07942_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.sdf

Formula	C₁₄H₉F₂N₃
MW	257.24
InChIKey	YJCHZVXSPFPKMX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.4169
PSA	41.57
MR	67.1707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.26738
PM7_Total_Energy_ev	-3329.27533
PM7_Electronic_Energy_ev	-19663.03005
PM7_Dipole_Debye	6.64575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	259.59
PM7_COSMO_Volue_cubic_ang	285.06
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.0676546391752577
OPENEYE_Name	2-fluoro-4-[4-(4-fluorophenyl)-1~{H}-pyrazol-3-yl]pyridine
SMILES	c1cc(ccc1c2c[nH]nc2c3ccnc(c3)F)F
Canonical_SMILES	Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F
InChI	1/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)/f/h18H
InChI_3D	1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,12,11,14,13,18,19,15,17,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFFHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s5d6;d8s9;s3d4;s10s11;s6;s7d14;d13;s8s16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;/rC:-3.2165,-1.7117,0;-2.6775,-.0625,0;-4.172,-1.3994,0;-3.633,.2498,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-.5017,-2.5379,0;-2.4742,-1.0416,0;;-.8107,-1.5853,0;-4.3851,-.4171,0;0,-1,0;.8675,1.5027,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-5.3356,-.1064,0;1.735,2.0001,0;-3.1127,-2.2008,0;-2.3049,.2709,0;-4.5432,-1.7344,0;-3.7347,.7393,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7962,-2.9419,0;.7931,-2.9458,0;
Duplicates	DB07942_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t0.sdf