CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179428_t0 (95425)

Formula C₈H₁₀N₂

MW 134.18

InChIKey AQCVFCFCPBWGSY-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 45.45454

PM7_Total_Energy_ev -1489.17404

PM7_Electronic_Energy_ev -7644.69863

PM7_Dipole_Debye 0.93161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 178.58

PM7_COSMO_Volue_cubic_ang 180.54

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 2.9652024108356865

OPENEYE_Name 2-allyl-3-methyl-pyrazine

SMILES c1cnc(c(n1)C)CC=C

Canonical_SMILES Cc1nccnc1CC=C

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

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

AuxInfo 1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;d5;s3;s4s6;s1d3;s2d4;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;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.851,1.0689,0;2.3535,1.9363,0;

Duplicates ChEBI179428_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	AQCVFCFCPBWGSY-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	45.45454
PM7_Total_Energy_ev	-1489.17404
PM7_Electronic_Energy_ev	-7644.69863
PM7_Dipole_Debye	0.93161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	178.58
PM7_COSMO_Volue_cubic_ang	180.54
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	2.9652024108356865
OPENEYE_Name	2-allyl-3-methyl-pyrazine
SMILES	c1cnc(c(n1)C)CC=C
Canonical_SMILES	Cc1nccnc1CC=C
InChI	1/C8H10N2/c1-3-4-8-7(2)9-5-6-10-8/h3,5-6H,1,4H2,2H3
InChI_3D	1S/C8H10N2/c1-3-4-8-7(2)9-5-6-10-8/h3,5-6H,1,4H2,2H3
AuxInfo	1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;;d5;s3;s4s6;s1d3;s2d4;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;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.851,1.0689,0;2.3535,1.9363,0;
Duplicates	ChEBI179428_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179428_t0.sdf