CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188905_s0 (103187)

Formula C₉H₁₇N₅OS

MW 243.33

InChIKey LKFFHIOAQPRPCO-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 1.8728

PSA 99.01

MR 65.2669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.81191

PM7_Total_Energy_ev -2737.57757

PM7_Electronic_Energy_ev -17759.53373

PM7_Dipole_Debye 4.98807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 275.3

PM7_COSMO_Volue_cubic_ang 291.72

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 2.352747826874321

OPENEYE_Name ~{N}4-ethyl-~{N}2-isopropyl-6-[(~{R})-methylsulfinyl]-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)S(=O)C)NC(C)C)NCC

Canonical_SMILES CCNc1nc(NC(C)C)nc(n1)[S@](=O)C

InChI 1/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H

InChI_3D 1S/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/t16-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,13,14,10,11,12,15,16/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s8;s2s9;;s3s7d15;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.467,-.0051,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;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;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI188905_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.sdf

Formula	C₉H₁₇N₅OS
MW	243.33
InChIKey	LKFFHIOAQPRPCO-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	1.8728
PSA	99.01
MR	65.2669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.81191
PM7_Total_Energy_ev	-2737.57757
PM7_Electronic_Energy_ev	-17759.53373
PM7_Dipole_Debye	4.98807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	275.3
PM7_COSMO_Volue_cubic_ang	291.72
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	2.352747826874321
OPENEYE_Name	~{N}4-ethyl-~{N}2-isopropyl-6-[(~{R})-methylsulfinyl]-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)S(=O)C)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(NC(C)C)nc(n1)[S@](=O)C
InChI	1/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H
InChI_3D	1S/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/t16-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,13,14,10,11,12,15,16/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s8;s2s9;;s3s7d15;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.467,-.0051,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;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;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI188905_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188905_s0.sdf