CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27726 (7787)

Formula C₃H₄ClN₅

MW 145.55

InChIKey FVFVNNKYKYZTJU-QIWMFFDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.8518

PSA 90.71

MR 33.6458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.01845

PM7_Total_Energy_ev -1619.94669

PM7_Electronic_Energy_ev -6997.29736

PM7_Dipole_Debye 3.53579

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 153.7

PM7_COSMO_Volue_cubic_ang 143.83

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 3.064533438155136

OPENEYE_Name 6-chloro-1,3,5-triazine-2,4-diamine

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

Canonical_SMILES Nc1nc(N)nc(n1)Cl

InChI 1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/f/h5-6H2

InChI_3D 1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)

AuxInfo 1/1/N:3,1,2,9,7,8,5,6,4/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:13nCCCNNNNNClHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;/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;

Duplicates ChEBI27726

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.sdf

Formula	C₃H₄ClN₅
MW	145.55
InChIKey	FVFVNNKYKYZTJU-QIWMFFDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.8518
PSA	90.71
MR	33.6458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.01845
PM7_Total_Energy_ev	-1619.94669
PM7_Electronic_Energy_ev	-6997.29736
PM7_Dipole_Debye	3.53579
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	153.7
PM7_COSMO_Volue_cubic_ang	143.83
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	3.064533438155136
OPENEYE_Name	6-chloro-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)N)N
Canonical_SMILES	Nc1nc(N)nc(n1)Cl
InChI	1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/f/h5-6H2
InChI_3D	1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
AuxInfo	1/1/N:3,1,2,9,7,8,5,6,4/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:13nCCCNNNNNClHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;s3;s7;s7;s8;s8;/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;
Duplicates	ChEBI27726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27726.sdf