CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5962 (2591)

Formula C₁₁H₁₉N₅S

MW 253.36

InChIKey HDHLIWCXDDZUFH-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.5242

PSA 88.03

MR 72.1184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.01161

PM7_Total_Energy_ev -2714.74207

PM7_Electronic_Energy_ev -19157.02755

PM7_Dipole_Debye 3.34796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 288.59

PM7_COSMO_Volue_cubic_ang 320.27

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.19292203985932

OPENEYE_Name ~{N}2-~{tert}-butyl-~{N}4-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)SC)NC(C)(C)C)NC2CC2

Canonical_SMILES CSc1nc(NC2CC2)nc(n1)NC(C)(C)C

InChI 1/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)/f/h12,16H

InChI_3D 1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

AuxInfo 1/1/N:7,8,9,10,4,5,6,1,2,3,11,15,12,13,14,16,17/E:(1,2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;;;;;s7s8s9;d1s2;s1d3;d2s3;s1s6;s2s11;s3s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;2.5996,-3.5027,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;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;-2.8126,1.0087,0;-2.0587,1.1441,0;-2.7175,-.6806,0;-3.211,-.0948,0;-1.56,-.4746,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.869,.9974,0;.4345,-2.7527,0;

Duplicates ChEBI5962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.sdf

Formula	C₁₁H₁₉N₅S
MW	253.36
InChIKey	HDHLIWCXDDZUFH-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.5242
PSA	88.03
MR	72.1184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.01161
PM7_Total_Energy_ev	-2714.74207
PM7_Electronic_Energy_ev	-19157.02755
PM7_Dipole_Debye	3.34796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	288.59
PM7_COSMO_Volue_cubic_ang	320.27
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.19292203985932
OPENEYE_Name	~{N}2-~{tert}-butyl-~{N}4-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)SC)NC(C)(C)C)NC2CC2
Canonical_SMILES	CSc1nc(NC2CC2)nc(n1)NC(C)(C)C
InChI	1/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)/f/h12,16H
InChI_3D	1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
AuxInfo	1/1/N:7,8,9,10,4,5,6,1,2,3,11,15,12,13,14,16,17/E:(1,2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;;;;;s7s8s9;d1s2;s1d3;d2s3;s1s6;s2s11;s3s10;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;2.5996,-3.5027,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;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;-2.8126,1.0087,0;-2.0587,1.1441,0;-2.7175,-.6806,0;-3.211,-.0948,0;-1.56,-.4746,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.869,.9974,0;.4345,-2.7527,0;
Duplicates	ChEBI5962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5962.sdf