CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193683 (106994)

Formula C₉H₁₄N₂

MW 150.22

InChIKey UTRAUCDSVCDVIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

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 1.84

logP 2.0459

PSA 25.78

MR 46.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.95221

PM7_Total_Energy_ev -1667.19676

PM7_Electronic_Energy_ev -9374.15767

PM7_Dipole_Debye 0.68916

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 204.43

PM7_COSMO_Volue_cubic_ang 204.55

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 9.376

PM7_Global_Hardness_ev 4.688

PM7_Global_Softness_ev 0.21331058020477817

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.172

PM7_Electrophilicity_ev 2.6834744027303756

OPENEYE_Name 3,5-dimethyl-2-propyl-pyrazine

SMILES c1c(nc(c(n1)CCC)C)C

Canonical_SMILES CCCc1ncc(nc1C)C

InChI 1/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3

InChI_3D 1S/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:7,5,6,9,8,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4;s7s8;s1d4;s2d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;2.9722,2.8676,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;

Duplicates ChEBI193683

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	UTRAUCDSVCDVIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
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	1.84
logP	2.0459
PSA	25.78
MR	46.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.95221
PM7_Total_Energy_ev	-1667.19676
PM7_Electronic_Energy_ev	-9374.15767
PM7_Dipole_Debye	0.68916
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	204.43
PM7_COSMO_Volue_cubic_ang	204.55
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	9.376
PM7_Global_Hardness_ev	4.688
PM7_Global_Softness_ev	0.21331058020477817
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.172
PM7_Electrophilicity_ev	2.6834744027303756
OPENEYE_Name	3,5-dimethyl-2-propyl-pyrazine
SMILES	c1c(nc(c(n1)CCC)C)C
Canonical_SMILES	CCCc1ncc(nc1C)C
InChI	1/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:7,5,6,9,8,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4;s7s8;s1d4;s2d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;2.9722,2.8676,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;
Duplicates	ChEBI193683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193683.sdf