CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180127 (96053)

Formula C₅H₆N₂O

MW 110.12

InChIKey WKSXRWSOSLGSTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.4852

PSA 35.01

MR 28.524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.89912

PM7_Total_Energy_ev -1361.84731

PM7_Electronic_Energy_ev -5728.57204

PM7_Dipole_Debye 1.90556

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 141.24

PM7_COSMO_Volue_cubic_ang 130.86

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 3.1148058592041976

OPENEYE_Name 2-methoxypyrazine

SMILES c1cnc(cn1)OC

Canonical_SMILES COc1cnccn1

InChI 1/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

InChI_3D 1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3

AuxInfo 1/0/N:5,1,2,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4s5;s1;s2;s3;s5;s5;s5;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;

Duplicates ChEBI180127

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	WKSXRWSOSLGSTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.4852
PSA	35.01
MR	28.524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.89912
PM7_Total_Energy_ev	-1361.84731
PM7_Electronic_Energy_ev	-5728.57204
PM7_Dipole_Debye	1.90556
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	141.24
PM7_COSMO_Volue_cubic_ang	130.86
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	3.1148058592041976
OPENEYE_Name	2-methoxypyrazine
SMILES	c1cnc(cn1)OC
Canonical_SMILES	COc1cnccn1
InChI	1/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
InChI_3D	1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4s5;s1;s2;s3;s5;s5;s5;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;
Duplicates	ChEBI180127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180127.sdf