CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38753 (12471)

Formula C₆H₉N₃

MW 123.16

InChIKey RUOKPLVTMFHRJE-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 27.25774

PM7_Total_Energy_ev -1417.0253

PM7_Electronic_Energy_ev -6904.89563

PM7_Dipole_Debye 1.60638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 157.09

PM7_COSMO_Volue_cubic_ang 151.84

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -3.6375

PM7_Electronigativity_ev 3.6375

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 1.59088688830107

OPENEYE_Name benzene-1,2,3-triamine

SMILES c1cc(c(c(c1)N)N)N

Canonical_SMILES Nc1c(N)cccc1N

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI38753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	RUOKPLVTMFHRJE-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	27.25774
PM7_Total_Energy_ev	-1417.0253
PM7_Electronic_Energy_ev	-6904.89563
PM7_Dipole_Debye	1.60638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	157.09
PM7_COSMO_Volue_cubic_ang	151.84
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-3.6375
PM7_Electronigativity_ev	3.6375
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	1.59088688830107
OPENEYE_Name	benzene-1,2,3-triamine
SMILES	c1cc(c(c(c1)N)N)N
Canonical_SMILES	Nc1c(N)cccc1N
InChI	1/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2
InChI_3D	1S/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(7,8)/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI38753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38753.sdf