CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28212 (8091)

Formula C₆H₁₀ClN₅

MW 187.63

InChIKey DFWFIQKMSFGDCQ-ZLUQDFOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

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 1

logP 1.5817

PSA 76.72

MR 48.1611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.81455

PM7_Total_Energy_ev -2069.76392

PM7_Electronic_Energy_ev -11174.46077

PM7_Dipole_Debye 3.80668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 210.54

PM7_COSMO_Volue_cubic_ang 209.61

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.7772564963423956

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

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

Canonical_SMILES CC(Nc1nc(N)nc(n1)Cl)C

InChI 1/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/f/h9H,8H2

InChI_3D 1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,3,1,2,12,10,11,8,9,7/E:(1,2)/F:m/E:m/rA:22nCCCCCCNNNNNClHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1d3;d2s3;s1;s2s6;s3;s4;s4;s4;s5;s5;s5;s6;s10;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;1.2335,-3.8687,0;2.2335,-2.1367,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;2.1665,-3.2527,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI28212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.sdf

Formula	C₆H₁₀ClN₅
MW	187.63
InChIKey	DFWFIQKMSFGDCQ-ZLUQDFOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
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	1
logP	1.5817
PSA	76.72
MR	48.1611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.81455
PM7_Total_Energy_ev	-2069.76392
PM7_Electronic_Energy_ev	-11174.46077
PM7_Dipole_Debye	3.80668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	210.54
PM7_COSMO_Volue_cubic_ang	209.61
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.7772564963423956
OPENEYE_Name	6-chloro-~{N}2-isopropyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NC(C)C)N
Canonical_SMILES	CC(Nc1nc(N)nc(n1)Cl)C
InChI	1/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/f/h9H,8H2
InChI_3D	1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,3,1,2,12,10,11,8,9,7/E:(1,2)/F:m/E:m/rA:22nCCCCCCNNNNNClHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1d3;d2s3;s1;s2s6;s3;s4;s4;s4;s5;s5;s5;s6;s10;s10;s11;/rC:;.8675,-1.5027,0;1.735,0,0;1.2335,-3.8687,0;2.2335,-2.1367,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;2.1665,-3.2527,0;-1.2998,.2462,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI28212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28212.sdf