CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27915 (7910)

Formula C₃H₆N₆

MW 126.12

InChIKey JDSHMPZPIAZGSV-SANQDLDUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP 0.3618

PSA 116.73

MR 33.0402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.36889

PM7_Total_Energy_ev -1566.67029

PM7_Electronic_Energy_ev -7122.38143

PM7_Dipole_Debye 0.00063

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 147.63

PM7_COSMO_Volue_cubic_ang 135.24

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 10.097

PM7_Global_Hardness_ev 5.0485

PM7_Global_Softness_ev 0.19807863721897592

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.262125

PM7_Electrophilicity_ev 2.1752285084678618

OPENEYE_Name 1,3,5-triazine-2,4,6-triamine

SMILES c1(nc(nc(n1)N)N)N

Canonical_SMILES Nc1nc(N)nc(n1)N

InChI 1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/f/h4-6H2

InChI_3D 1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

AuxInfo 1/1/N:1,2,3,7,8,9,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:15nCCCNNNNNNHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;

Duplicates ChEBI27915;ChEBI77798_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.sdf

Formula	C₃H₆N₆
MW	126.12
InChIKey	JDSHMPZPIAZGSV-SANQDLDUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	0.3618
PSA	116.73
MR	33.0402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.36889
PM7_Total_Energy_ev	-1566.67029
PM7_Electronic_Energy_ev	-7122.38143
PM7_Dipole_Debye	0.00063
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	147.63
PM7_COSMO_Volue_cubic_ang	135.24
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	10.097
PM7_Global_Hardness_ev	5.0485
PM7_Global_Softness_ev	0.19807863721897592
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.262125
PM7_Electrophilicity_ev	2.1752285084678618
OPENEYE_Name	1,3,5-triazine-2,4,6-triamine
SMILES	c1(nc(nc(n1)N)N)N
Canonical_SMILES	Nc1nc(N)nc(n1)N
InChI	1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/f/h4-6H2
InChI_3D	1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
AuxInfo	1/1/N:1,2,3,7,8,9,4,5,6/E:(1,2,3)(4,5,6)(7,8,9)/F:m/E:m/rA:15nCCCNNNNNNHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;
Duplicates	ChEBI27915;ChEBI77798_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27915.sdf