CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38041_p0 (12220)

Formula C₃H₉N₃

MW 87.12

InChIKey VWKKSBDTNICZRS-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 -0.72

logP -0.3723

PSA 36.09

MR 34.5711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.0856

PM7_Total_Energy_ev -1047.27731

PM7_Electronic_Energy_ev -4527.58911

PM7_Dipole_Debye 1.86774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev 2.304

PM7_COSMO_Area_square_ang 122.75

PM7_COSMO_Volue_cubic_ang 112.59

PM7_Electron_Affinity_ev -2.304

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 10.643

PM7_Global_Hardness_ev 5.3215

PM7_Global_Softness_ev 0.18791694071220522

PM7_Chemical_Potential_ev -3.0175

PM7_Electronigativity_ev 3.0175

PM7_Back_Donation_Energy_ev -1.330375

PM7_Electrophilicity_ev 0.8555206473738608

OPENEYE_Name 1,2,4-triazinane

SMILES C1CNNCN1

Canonical_SMILES N1CCNNC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/rA:15nCCCNNNHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;.8675,2.0129,0;2.1687,1.2539,0;

Duplicates ChEBI38041_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.sdf

Formula	C₃H₉N₃
MW	87.12
InChIKey	VWKKSBDTNICZRS-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	-0.72
logP	-0.3723
PSA	36.09
MR	34.5711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.0856
PM7_Total_Energy_ev	-1047.27731
PM7_Electronic_Energy_ev	-4527.58911
PM7_Dipole_Debye	1.86774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	2.304
PM7_COSMO_Area_square_ang	122.75
PM7_COSMO_Volue_cubic_ang	112.59
PM7_Electron_Affinity_ev	-2.304
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	10.643
PM7_Global_Hardness_ev	5.3215
PM7_Global_Softness_ev	0.18791694071220522
PM7_Chemical_Potential_ev	-3.0175
PM7_Electronigativity_ev	3.0175
PM7_Back_Donation_Energy_ev	-1.330375
PM7_Electrophilicity_ev	0.8555206473738608
OPENEYE_Name	1,2,4-triazinane
SMILES	C1CNNCN1
Canonical_SMILES	N1CCNNC1
InChI	1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2
InChI_3D	1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:15nCCCNNNHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;.8675,2.0129,0;2.1687,1.2539,0;
Duplicates	ChEBI38041_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p0.sdf