CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07829_t1 (7322)

Formula C₁₄H₁₀FN₃

MW 239.25

InChIKey BILJSHVAAVZERY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

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 2.77

logP 3.2778

PSA 41.57

MR 67.2127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.77251

PM7_Total_Energy_ev -2877.24987

PM7_Electronic_Energy_ev -17566.88263

PM7_Dipole_Debye 3.07122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 252.33

PM7_COSMO_Volue_cubic_ang 279.26

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 3.115932818883341

OPENEYE_Name 4-[5-(4-fluorophenyl)-1~{H}-pyrazol-4-yl]pyridine

SMILES c1cc(ccc1c2c(cn[nH]2)c3ccncc3)F

Canonical_SMILES Fc1ccc(cc1)c1[nH]ncc1c1ccncc1

InChI 1/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)/f/h18H

InChI_3D 1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,13,12,14,18,15,17,16/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s9s11;s3d4;s10d12;s7d8;s14;d9s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:-3.215,-1.7205,0;-2.679,-.0704,0;-4.1711,-1.41,0;-3.6351,.2402,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8082,-1.5888,0;-2.4739,-1.0491,0;;0,-1,0;-4.3859,-.4281,0;-.8095,-1.5897,0;0,2.0104,0;-.501,-2.5426,0;.5036,-2.5417,0;-5.337,-.1192,0;-3.1103,-2.2094,0;-2.307,.2637,0;-4.5416,-1.7457,0;-3.7376,.7295,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2835,-1.4335,0;-.7949,-2.9471,0;

Duplicates DB07829_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.sdf

Formula	C₁₄H₁₀FN₃
MW	239.25
InChIKey	BILJSHVAAVZERY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
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	2.77
logP	3.2778
PSA	41.57
MR	67.2127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.77251
PM7_Total_Energy_ev	-2877.24987
PM7_Electronic_Energy_ev	-17566.88263
PM7_Dipole_Debye	3.07122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	252.33
PM7_COSMO_Volue_cubic_ang	279.26
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	3.115932818883341
OPENEYE_Name	4-[5-(4-fluorophenyl)-1~{H}-pyrazol-4-yl]pyridine
SMILES	c1cc(ccc1c2c(cn[nH]2)c3ccncc3)F
Canonical_SMILES	Fc1ccc(cc1)c1[nH]ncc1c1ccncc1
InChI	1/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)/f/h18H
InChI_3D	1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,13,12,14,18,15,17,16/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s9s11;s3d4;s10d12;s7d8;s14;d9s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;/rC:-3.215,-1.7205,0;-2.679,-.0704,0;-4.1711,-1.41,0;-3.6351,.2402,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8082,-1.5888,0;-2.4739,-1.0491,0;;0,-1,0;-4.3859,-.4281,0;-.8095,-1.5897,0;0,2.0104,0;-.501,-2.5426,0;.5036,-2.5417,0;-5.337,-.1192,0;-3.1103,-2.2094,0;-2.307,.2637,0;-4.5416,-1.7457,0;-3.7376,.7295,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2835,-1.4335,0;-.7949,-2.9471,0;
Duplicates	DB07829_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07829_t1.sdf