CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08667_s0 (8291)

Formula C₉H₇FN₆

MW 218.19

InChIKey XCDRRKZJZOYQRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.1576

PSA 96.81

MR 65.5801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.13237

PM7_Total_Energy_ev -2777.92399

PM7_Electronic_Energy_ev -14901.32175

PM7_Dipole_Debye 3.85363

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -2.556

PM7_COSMO_Area_square_ang 234.18

PM7_COSMO_Volue_cubic_ang 238.4

PM7_Electron_Affinity_ev 2.556

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 6.705

PM7_Global_Hardness_ev 3.3525

PM7_Global_Softness_ev 0.29828486204325133

PM7_Chemical_Potential_ev -5.9085

PM7_Electronigativity_ev 5.9085

PM7_Back_Donation_Energy_ev -0.838125

PM7_Electrophilicity_ev 5.206617785234899

OPENEYE_Name ~{N}-[(3,5-diiminopyrazol-4-ylidene)amino]-4-fluoro-aniline

SMILES c1cc(ccc1NN=c2c(=N)nnc2=N)F

Canonical_SMILES N=C1N=NC(=N)/C/1=NNc1ccc(cc1)F

InChI 1/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H

InChI_3D 1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H/b11-8-,12-9+,14-7+

AuxInfo 1/0/N:3,4,1,2,6,5,7,8,9,16,12,13,15,14,10,11/E:(1,2)(3,4)(8,9)(11,12)(15,16)/rA:23nCCCCCCCCCNNNNNNFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9d10;w8;w9;d7;s5s14;s6;s1;s2;s3;s4;s12;s13;s15;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;

Duplicates DB08667_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.sdf

Formula	C₉H₇FN₆
MW	218.19
InChIKey	XCDRRKZJZOYQRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.1576
PSA	96.81
MR	65.5801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.13237
PM7_Total_Energy_ev	-2777.92399
PM7_Electronic_Energy_ev	-14901.32175
PM7_Dipole_Debye	3.85363
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-2.556
PM7_COSMO_Area_square_ang	234.18
PM7_COSMO_Volue_cubic_ang	238.4
PM7_Electron_Affinity_ev	2.556
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	6.705
PM7_Global_Hardness_ev	3.3525
PM7_Global_Softness_ev	0.29828486204325133
PM7_Chemical_Potential_ev	-5.9085
PM7_Electronigativity_ev	5.9085
PM7_Back_Donation_Energy_ev	-0.838125
PM7_Electrophilicity_ev	5.206617785234899
OPENEYE_Name	~{N}-[(3,5-diiminopyrazol-4-ylidene)amino]-4-fluoro-aniline
SMILES	c1cc(ccc1NN=c2c(=N)nnc2=N)F
Canonical_SMILES	N=C1N=NC(=N)/C/1=NNc1ccc(cc1)F
InChI	1/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H
InChI_3D	1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H/b11-8-,12-9+,14-7+
AuxInfo	1/0/N:3,4,1,2,6,5,7,8,9,16,12,13,15,14,10,11/E:(1,2)(3,4)(8,9)(11,12)(15,16)/rA:23nCCCCCCCCCNNNNNNFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9d10;w8;w9;d7;s5s14;s6;s1;s2;s3;s4;s12;s13;s15;/rC:-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;-2.5448,-4.9637,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;
Duplicates	DB08667_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08667_s0.sdf