CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38929 (12552)

Formula C₄H₅N₃O

MW 111.1

InChIKey NCMONXLWVRSCBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP -0.1198

PSA 47.9

MR 26.319

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.76289

PM7_Total_Energy_ev -1411.57444

PM7_Electronic_Energy_ev -5834.83435

PM7_Dipole_Debye 1.8965

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 136.65

PM7_COSMO_Volue_cubic_ang 124.99

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 9.951

PM7_Global_Hardness_ev 4.9755

PM7_Global_Softness_ev 0.20098482564566375

PM7_Chemical_Potential_ev -6.0115

PM7_Electronigativity_ev 6.0115

PM7_Back_Donation_Energy_ev -1.243875

PM7_Electrophilicity_ev 3.631608104713094

OPENEYE_Name 2-methoxy-1,3,5-triazine

SMILES c1ncnc(n1)OC

Canonical_SMILES COc1ncncn1

InChI 1/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3

InChI_3D 1S/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3

AuxInfo 1/0/N:4,1,2,3,5,6,7,8/E:(2,3)(6,7)/rA:13nCCCCNNNOHHHHH/rB:;;;d1s2;s1d3;d2s3;s3s4;s1;s2;s4;s4;s4;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;

Duplicates ChEBI38929

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.sdf

Formula	C₄H₅N₃O
MW	111.1
InChIKey	NCMONXLWVRSCBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	-0.1198
PSA	47.9
MR	26.319
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.76289
PM7_Total_Energy_ev	-1411.57444
PM7_Electronic_Energy_ev	-5834.83435
PM7_Dipole_Debye	1.8965
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	136.65
PM7_COSMO_Volue_cubic_ang	124.99
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	9.951
PM7_Global_Hardness_ev	4.9755
PM7_Global_Softness_ev	0.20098482564566375
PM7_Chemical_Potential_ev	-6.0115
PM7_Electronigativity_ev	6.0115
PM7_Back_Donation_Energy_ev	-1.243875
PM7_Electrophilicity_ev	3.631608104713094
OPENEYE_Name	2-methoxy-1,3,5-triazine
SMILES	c1ncnc(n1)OC
Canonical_SMILES	COc1ncncn1
InChI	1/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3
InChI_3D	1S/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3
AuxInfo	1/0/N:4,1,2,3,5,6,7,8/E:(2,3)(6,7)/rA:13nCCCCNNNOHHHHH/rB:;;;d1s2;s1d3;d2s3;s3s4;s1;s2;s4;s4;s4;/rC:;.8675,-1.5027,0;1.735,0,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6025,.4974,0;-.4337,.2487,0;.8675,-2.0027,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;
Duplicates	ChEBI38929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38929.sdf