CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179427_t0 (95423)

Formula C₈H₁₀N₂

MW 134.18

InChIKey JCZDTOUEQCNMKI-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 2

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 1.37

logP 1.5135

PSA 25.78

MR 41.104

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.24553

PM7_Total_Energy_ev -1489.1973

PM7_Electronic_Energy_ev -7493.73056

PM7_Dipole_Debye 0.32941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 183.84

PM7_COSMO_Volue_cubic_ang 181.37

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 9.517

PM7_Global_Hardness_ev 4.7585

PM7_Global_Softness_ev 0.21015025743406535

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.189625

PM7_Electrophilicity_ev 2.9532312966270884

OPENEYE_Name 2-allyl-5-methyl-pyrazine

SMILES c1c(ncc(n1)CC=C)C

Canonical_SMILES Cc1cnc(cn1)CC=C

InChI 1/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3,5-6H,1,4H2,2H3

InChI_3D 1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3,5-6H,1,4H2,2H3

AuxInfo 1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;d5;s3;s4s6;d2s3;s1d4;s1;s2;s5;s5;s6;s7;s7;s7;s8;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.4726,3.0001,0;3.4697,2.0001,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.851,1.0689,0;2.3535,1.9363,0;

Duplicates ChEBI179427_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	JCZDTOUEQCNMKI-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	2
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	1.37
logP	1.5135
PSA	25.78
MR	41.104
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.24553
PM7_Total_Energy_ev	-1489.1973
PM7_Electronic_Energy_ev	-7493.73056
PM7_Dipole_Debye	0.32941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	183.84
PM7_COSMO_Volue_cubic_ang	181.37
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	9.517
PM7_Global_Hardness_ev	4.7585
PM7_Global_Softness_ev	0.21015025743406535
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.189625
PM7_Electrophilicity_ev	2.9532312966270884
OPENEYE_Name	2-allyl-5-methyl-pyrazine
SMILES	c1c(ncc(n1)CC=C)C
Canonical_SMILES	Cc1cnc(cn1)CC=C
InChI	1/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3,5-6H,1,4H2,2H3
InChI_3D	1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3,5-6H,1,4H2,2H3
AuxInfo	1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;d5;s3;s4s6;d2s3;s1d4;s1;s2;s5;s5;s6;s7;s7;s7;s8;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.4726,3.0001,0;3.4697,2.0001,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.851,1.0689,0;2.3535,1.9363,0;
Duplicates	ChEBI179427_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t0.sdf