CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3982 (1609)

Formula C₅H₃N₃

MW 105.1

InChIKey PMSVVUSIPKHUMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.34828

PSA 49.57

MR 26.747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.41793

PM7_Total_Energy_ev -1211.57742

PM7_Electronic_Energy_ev -4752.67366

PM7_Dipole_Debye 3.70538

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.077

PM7_LUMO_Energy_ev -1.689

PM7_COSMO_Area_square_ang 137.08

PM7_COSMO_Volue_cubic_ang 126.39

PM7_Electron_Affinity_ev 1.689

PM7_Ionization_Energy_ev 11.077

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -6.383

PM7_Electronigativity_ev 6.383

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 4.3398688751597785

OPENEYE_Name pyrazine-2-carbonitrile

SMILES C(#N)c1cnccn1

Canonical_SMILES c1nccnc1C#N

InChI 1/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H

InChI_3D 1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H

AuxInfo 1/0/N:2,3,1,4,5,6,7,8/rA:11nCCCCCNNNHHH/rB:;d2;;s1s4;t1;s2d4;s3d5;s2;s3;s4;/rC:2.6023,1.5026,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4697,2.0001,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;

Duplicates ChEBI3982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.sdf

Formula	C₅H₃N₃
MW	105.1
InChIKey	PMSVVUSIPKHUMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.34828
PSA	49.57
MR	26.747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.41793
PM7_Total_Energy_ev	-1211.57742
PM7_Electronic_Energy_ev	-4752.67366
PM7_Dipole_Debye	3.70538
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.077
PM7_LUMO_Energy_ev	-1.689
PM7_COSMO_Area_square_ang	137.08
PM7_COSMO_Volue_cubic_ang	126.39
PM7_Electron_Affinity_ev	1.689
PM7_Ionization_Energy_ev	11.077
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-6.383
PM7_Electronigativity_ev	6.383
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	4.3398688751597785
OPENEYE_Name	pyrazine-2-carbonitrile
SMILES	C(#N)c1cnccn1
Canonical_SMILES	c1nccnc1C#N
InChI	1/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
InChI_3D	1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
AuxInfo	1/0/N:2,3,1,4,5,6,7,8/rA:11nCCCCCNNNHHH/rB:;d2;;s1s4;t1;s2d4;s3d5;s2;s3;s4;/rC:2.6023,1.5026,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4697,2.0001,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;
Duplicates	ChEBI3982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3982.sdf