CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194708 (107883)

Formula C₆H₉N₃

MW 123.16

InChIKey GZZRWBRYYZGTNW-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.2568

PSA 51.8

MR 36.3684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.45217

PM7_Total_Energy_ev -1417.07397

PM7_Electronic_Energy_ev -6864.76435

PM7_Dipole_Debye 1.53784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 162.12

PM7_COSMO_Volue_cubic_ang 155.8

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.5345306750263683

OPENEYE_Name 3,5-dimethylpyrazin-2-amine

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

Canonical_SMILES Cc1cnc(c(n1)C)N

InChI 1/C6H9N3/c1-4-3-8-6(7)5(2)9-4/h3H,1-2H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H9N3/c1-4-3-8-6(7)5(2)9-4/h3H,1-2H3,(H2,7,8)

AuxInfo 1/1/N:5,6,1,2,3,4,9,7,8/F:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;;s3;s2;s3;s1d4;s2d3;s4;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;-.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;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI194708

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	GZZRWBRYYZGTNW-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.2568
PSA	51.8
MR	36.3684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.45217
PM7_Total_Energy_ev	-1417.07397
PM7_Electronic_Energy_ev	-6864.76435
PM7_Dipole_Debye	1.53784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	162.12
PM7_COSMO_Volue_cubic_ang	155.8
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.5345306750263683
OPENEYE_Name	3,5-dimethylpyrazin-2-amine
SMILES	c1c(nc(c(n1)N)C)C
Canonical_SMILES	Cc1cnc(c(n1)C)N
InChI	1/C6H9N3/c1-4-3-8-6(7)5(2)9-4/h3H,1-2H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H9N3/c1-4-3-8-6(7)5(2)9-4/h3H,1-2H3,(H2,7,8)
AuxInfo	1/1/N:5,6,1,2,3,4,9,7,8/F:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;;s3;s2;s3;s1d4;s2d3;s4;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;.8674,1.5126,0;.8674,-.4976,0;3.2529,1.8757,0;-.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;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI194708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194708.sdf