CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27399 (7573)

Formula C₅H₈ClN₅

MW 173.6

InChIKey IVENSCMCQBJAKW-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.1932

PSA 76.72

MR 43.3541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.62956

PM7_Total_Energy_ev -1919.69801

PM7_Electronic_Energy_ev -9617.36983

PM7_Dipole_Debye 3.89948

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 193.16

PM7_COSMO_Volue_cubic_ang 186.96

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.116

PM7_Global_Hardness_ev 4.558

PM7_Global_Softness_ev 0.21939447125932426

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.1395

PM7_Electrophilicity_ev 2.7677192847740235

OPENEYE_Name 6-chloro-~{N}2-ethyl-1,3,5-triazine-2,4-diamine

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

Canonical_SMILES CCNc1nc(N)nc(n1)Cl

InChI 1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2

InChI_3D 1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

AuxInfo 1/1/N:4,5,3,1,2,11,9,10,7,8,6/F:m/rA:19nCCCCCNNNNNClHHHHHHHH/rB:;;;s4;d1s2;s1d3;d2s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s9;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;2.5996,-3.5027,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI27399

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.sdf

Formula	C₅H₈ClN₅
MW	173.6
InChIKey	IVENSCMCQBJAKW-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.1932
PSA	76.72
MR	43.3541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.62956
PM7_Total_Energy_ev	-1919.69801
PM7_Electronic_Energy_ev	-9617.36983
PM7_Dipole_Debye	3.89948
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	193.16
PM7_COSMO_Volue_cubic_ang	186.96
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.116
PM7_Global_Hardness_ev	4.558
PM7_Global_Softness_ev	0.21939447125932426
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.1395
PM7_Electrophilicity_ev	2.7677192847740235
OPENEYE_Name	6-chloro-~{N}2-ethyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NCC)N
Canonical_SMILES	CCNc1nc(N)nc(n1)Cl
InChI	1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2
InChI_3D	1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
AuxInfo	1/1/N:4,5,3,1,2,11,9,10,7,8,6/F:m/rA:19nCCCCCNNNNNClHHHHHHHH/rB:;;;s4;d1s2;s1d3;d2s3;s1;s2s5;s3;s4;s4;s4;s5;s5;s9;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;2.5996,-3.5027,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI27399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27399.sdf