CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38040 (12219)

Formula C₃H₉N₃

MW 87.12

InChIKey OYWRDHBGMCXGFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.0247

PSA 36.09

MR 34.5711

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.70736

PM7_Total_Energy_ev -1047.33923

PM7_Electronic_Energy_ev -4548.93782

PM7_Dipole_Debye 1.98608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev 2.148

PM7_COSMO_Area_square_ang 122.6

PM7_COSMO_Volue_cubic_ang 112.97

PM7_Electron_Affinity_ev -2.148

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -3.237

PM7_Electronigativity_ev 3.237

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 0.9729033426183844

OPENEYE_Name triazinane

SMILES C1CNNNC1

Canonical_SMILES C1CNNNC1

InChI 1/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2

InChI_3D 1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:15nCCCNNNHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.1885,-.8808,0;.5465,-.8808,0;.8675,2.0129,0;2.1676,-.2506,0;2.1687,1.2539,0;

Duplicates ChEBI38040

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.sdf

Formula	C₃H₉N₃
MW	87.12
InChIKey	OYWRDHBGMCXGFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.0247
PSA	36.09
MR	34.5711
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.70736
PM7_Total_Energy_ev	-1047.33923
PM7_Electronic_Energy_ev	-4548.93782
PM7_Dipole_Debye	1.98608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	2.148
PM7_COSMO_Area_square_ang	122.6
PM7_COSMO_Volue_cubic_ang	112.97
PM7_Electron_Affinity_ev	-2.148
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-3.237
PM7_Electronigativity_ev	3.237
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	0.9729033426183844
OPENEYE_Name	triazinane
SMILES	C1CNNNC1
Canonical_SMILES	C1CNNNC1
InChI	1/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2
InChI_3D	1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:15nCCCNNNHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.1885,-.8808,0;.5465,-.8808,0;.8675,2.0129,0;2.1676,-.2506,0;2.1687,1.2539,0;
Duplicates	ChEBI38040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38040.sdf