CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193695 (107006)

Formula C₇H₈N₂

MW 120.15

InChIKey ZBHYPERRXYKXGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

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 1.14

logP 1.5097

PSA 25.78

MR 36.93

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.10275

PM7_Total_Energy_ev -1339.25632

PM7_Electronic_Energy_ev -6194.89566

PM7_Dipole_Debye 1.87525

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 164.75

PM7_COSMO_Volue_cubic_ang 156.32

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 3.0552249150622877

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

SMILES c1cnc(cn1)C=CC

Canonical_SMILES C/C=C/c1cnccn1

InChI 1/C7H8N2/c1-2-3-7-6-8-4-5-9-7/h2-6H,1H3

InChI_3D 1S/C7H8N2/c1-2-3-7-6-8-4-5-9-7/h2-6H,1H3/b3-2+

AuxInfo 1/0/N:7,6,5,1,2,3,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;;s3;s4;w5;s6;s1d3;s2d4;s1;s2;s3;s5;s6;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;3.4668,1.0001,0;4.3343,1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.6037,2.0026,0;3.4654,.5001,0;4.5831,1.0639,0;4.0856,1.9313,0;4.768,1.7463,0;

Duplicates ChEBI193695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	ZBHYPERRXYKXGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
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	1.14
logP	1.5097
PSA	25.78
MR	36.93
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.10275
PM7_Total_Energy_ev	-1339.25632
PM7_Electronic_Energy_ev	-6194.89566
PM7_Dipole_Debye	1.87525
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	164.75
PM7_COSMO_Volue_cubic_ang	156.32
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	3.0552249150622877
OPENEYE_Name	2-[(~{E})-prop-1-enyl]pyrazine
SMILES	c1cnc(cn1)C=CC
Canonical_SMILES	C/C=C/c1cnccn1
InChI	1/C7H8N2/c1-2-3-7-6-8-4-5-9-7/h2-6H,1H3
InChI_3D	1S/C7H8N2/c1-2-3-7-6-8-4-5-9-7/h2-6H,1H3/b3-2+
AuxInfo	1/0/N:7,6,5,1,2,3,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;;s3;s4;w5;s6;s1d3;s2d4;s1;s2;s3;s5;s6;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6023,1.5026,0;3.4668,1.0001,0;4.3343,1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;2.6037,2.0026,0;3.4654,.5001,0;4.5831,1.0639,0;4.0856,1.9313,0;4.768,1.7463,0;
Duplicates	ChEBI193695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193695.sdf