CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29148 (8606)

Formula C₆H₉N₃

MW 123.16

InChIKey JSYBAZQQYCNZJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 2.1768

PSA 78.06

MR 39.6552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.79979

PM7_Total_Energy_ev -1417.09545

PM7_Electronic_Energy_ev -6835.67231

PM7_Dipole_Debye 1.15812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.33

PM7_LUMO_Energy_ev 0.501

PM7_COSMO_Area_square_ang 159.23

PM7_COSMO_Volue_cubic_ang 153.03

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev 7.33

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -3.4145

PM7_Electronigativity_ev 3.4145

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 1.4888022283233304

OPENEYE_Name benzene-1,2,4-triamine

SMILES c1cc(c(cc1N)N)N

Canonical_SMILES Nc1ccc(c(c1)N)N

InChI 1/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2

InChI_3D 1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI29148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	JSYBAZQQYCNZJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	2.1768
PSA	78.06
MR	39.6552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.79979
PM7_Total_Energy_ev	-1417.09545
PM7_Electronic_Energy_ev	-6835.67231
PM7_Dipole_Debye	1.15812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.33
PM7_LUMO_Energy_ev	0.501
PM7_COSMO_Area_square_ang	159.23
PM7_COSMO_Volue_cubic_ang	153.03
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	7.33
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-3.4145
PM7_Electronigativity_ev	3.4145
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	1.4888022283233304
OPENEYE_Name	benzene-1,2,4-triamine
SMILES	c1cc(c(cc1N)N)N
Canonical_SMILES	Nc1ccc(c(c1)N)N
InChI	1/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2
InChI_3D	1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI29148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29148.sdf