CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38754 (12472)

Formula C₆H₉N₃

MW 123.16

InChIKey RPHKINMPYFJSCF-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 15.78389

PM7_Total_Energy_ev -1417.53285

PM7_Electronic_Energy_ev -6791.1003

PM7_Dipole_Debye 0.37314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev 1.152

PM7_COSMO_Area_square_ang 161.4

PM7_COSMO_Volue_cubic_ang 154.32

PM7_Electron_Affinity_ev -1.152

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -3.466

PM7_Electronigativity_ev 3.466

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 1.3006881766998701

OPENEYE_Name benzene-1,3,5-triamine

SMILES c1c(cc(cc1N)N)N

Canonical_SMILES Nc1cc(N)cc(c1)N

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:18nCCCCCCNNNHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI38754

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	RPHKINMPYFJSCF-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	15.78389
PM7_Total_Energy_ev	-1417.53285
PM7_Electronic_Energy_ev	-6791.1003
PM7_Dipole_Debye	0.37314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	1.152
PM7_COSMO_Area_square_ang	161.4
PM7_COSMO_Volue_cubic_ang	154.32
PM7_Electron_Affinity_ev	-1.152
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-3.466
PM7_Electronigativity_ev	3.466
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	1.3006881766998701
OPENEYE_Name	benzene-1,3,5-triamine
SMILES	c1c(cc(cc1N)N)N
Canonical_SMILES	Nc1cc(N)cc(c1)N
InChI	1/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2
InChI_3D	1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:18nCCCCCCNNNHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI38754
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38754.sdf