CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179430_t1 (95428)

Formula C₈H₁₀N₂

MW 134.18

InChIKey NOBVHXZAVPKZQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.8181

PSA 25.78

MR 41.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.97849

PM7_Total_Energy_ev -1489.42713

PM7_Electronic_Energy_ev -7461.56867

PM7_Dipole_Debye 2.04982

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 184.55

PM7_COSMO_Volue_cubic_ang 178.72

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 2.9212280801639716

OPENEYE_Name 2-methyl-6-[(~{E})-prop-1-enyl]pyrazine

SMILES c1c(nc(cn1)C=CC)C

Canonical_SMILES C/C=C/c1cncc(n1)C

InChI 1/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3-6H,1-2H3

InChI_3D 1S/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3-6H,1-2H3/b4-3+

AuxInfo 1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s5;s3;s4w6;s1d2;s3d4;s1;s2;s5;s5;s5;s6;s7;s7;s7;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.0346,1.2513,0;

Duplicates ChEBI179430_t1;ChEBI179432

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	NOBVHXZAVPKZQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.8181
PSA	25.78
MR	41.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.97849
PM7_Total_Energy_ev	-1489.42713
PM7_Electronic_Energy_ev	-7461.56867
PM7_Dipole_Debye	2.04982
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	184.55
PM7_COSMO_Volue_cubic_ang	178.72
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	2.9212280801639716
OPENEYE_Name	2-methyl-6-[(~{E})-prop-1-enyl]pyrazine
SMILES	c1c(nc(cn1)C=CC)C
Canonical_SMILES	C/C=C/c1cncc(n1)C
InChI	1/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3-6H,1-2H3
InChI_3D	1S/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3-6H,1-2H3/b4-3+
AuxInfo	1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s5;s3;s4w6;s1d2;s3d4;s1;s2;s5;s5;s5;s6;s7;s7;s7;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.0346,1.2513,0;
Duplicates	ChEBI179430_t1;ChEBI179432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179430_t1.sdf