CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193670_t1 (106985)

Formula C₉H₁₂N₂

MW 148.21

InChIKey NDDMVJXHROIJBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

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 1.73

logP 2.1265

PSA 25.78

MR 46.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.10173

PM7_Total_Energy_ev -1639.54076

PM7_Electronic_Energy_ev -8848.28316

PM7_Dipole_Debye 0.8746

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 200.93

PM7_COSMO_Volue_cubic_ang 198.62

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.704578240740741

OPENEYE_Name 3,5-dimethyl-2-[(~{E})-prop-1-enyl]pyrazine

SMILES c1c(nc(c(n1)C=CC)C)C

Canonical_SMILES C/C=C/c1ncc(nc1C)C

InChI 1/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3

InChI_3D 1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+

AuxInfo 1/0/N:5,7,8,6,9,1,2,3,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;s5;s2;s3;s4w6;s1d4;s2d3;s1;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;3.0346,1.2513,0;

Duplicates ChEBI193670_t1;ChEBI193672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	NDDMVJXHROIJBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
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	1.73
logP	2.1265
PSA	25.78
MR	46.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.10173
PM7_Total_Energy_ev	-1639.54076
PM7_Electronic_Energy_ev	-8848.28316
PM7_Dipole_Debye	0.8746
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	200.93
PM7_COSMO_Volue_cubic_ang	198.62
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.704578240740741
OPENEYE_Name	3,5-dimethyl-2-[(~{E})-prop-1-enyl]pyrazine
SMILES	c1c(nc(c(n1)C=CC)C)C
Canonical_SMILES	C/C=C/c1ncc(nc1C)C
InChI	1/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3
InChI_3D	1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+
AuxInfo	1/0/N:5,7,8,6,9,1,2,3,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;s5;s2;s3;s4w6;s1d4;s2d3;s1;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;3.0346,1.2513,0;
Duplicates	ChEBI193670_t1;ChEBI193672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193670_t1.sdf