CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38042 (12222)

Formula C₃H₃N₃O₃

MW 129.08

InChIKey SMEDVXJKKOXLCP-GYBVLRPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.06

logP -0.7968

PSA 110.97

MR 22.8171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.01397

PM7_Total_Energy_ev -1850.68862

PM7_Electronic_Energy_ev -7615.84504

PM7_Dipole_Debye 2.92132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 140.37

PM7_COSMO_Volue_cubic_ang 126.57

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 10.545

PM7_Global_Hardness_ev 5.2725

PM7_Global_Softness_ev 0.1896633475580844

PM7_Chemical_Potential_ev -6.0695

PM7_Electronigativity_ev 6.0695

PM7_Back_Donation_Energy_ev -1.318125

PM7_Electrophilicity_ev 3.4934879326695114

OPENEYE_Name 1,3,5-trioxane-2,4,6-triimine

SMILES c1(=N)oc(=N)oc(=N)o1

Canonical_SMILES N=c1/o/c(=N)/o/c(=N)/o1

InChI 1/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H/b4-1-,5-2+,6-3-

InChI_3D 1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H/b4-1-,5-2-,6-3-

AuxInfo 1/0/N:3,1,2,6,4,5,8,9,7/E:(1,2,3)(4,5,6)(7,8,9)/rA:12nCCCNNNOOOHHH/rB:;;d1;d2;d3;s1s2;s1s3;s2s3;s4;s5;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI38042

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.sdf

Formula	C₃H₃N₃O₃
MW	129.08
InChIKey	SMEDVXJKKOXLCP-GYBVLRPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.06
logP	-0.7968
PSA	110.97
MR	22.8171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.01397
PM7_Total_Energy_ev	-1850.68862
PM7_Electronic_Energy_ev	-7615.84504
PM7_Dipole_Debye	2.92132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	140.37
PM7_COSMO_Volue_cubic_ang	126.57
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	10.545
PM7_Global_Hardness_ev	5.2725
PM7_Global_Softness_ev	0.1896633475580844
PM7_Chemical_Potential_ev	-6.0695
PM7_Electronigativity_ev	6.0695
PM7_Back_Donation_Energy_ev	-1.318125
PM7_Electrophilicity_ev	3.4934879326695114
OPENEYE_Name	1,3,5-trioxane-2,4,6-triimine
SMILES	c1(=N)oc(=N)oc(=N)o1
Canonical_SMILES	N=c1/o/c(=N)/o/c(=N)/o1
InChI	1/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H/b4-1-,5-2+,6-3-
InChI_3D	1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H/b4-1-,5-2-,6-3-
AuxInfo	1/0/N:3,1,2,6,4,5,8,9,7/E:(1,2,3)(4,5,6)(7,8,9)/rA:12nCCCNNNOOOHHH/rB:;;d1;d2;d3;s1s2;s1s3;s2s3;s4;s5;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.433,-1.25,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI38042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38042.sdf