CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18316_t0 (6952)

Formula C₈H₁₅N₅O

MW 197.24

InChIKey NFMIMWNQWAWNDW-QHKCHKPGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.9753

PSA 82.96

MR 54.8824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.04289

PM7_Total_Energy_ev -2411.39651

PM7_Electronic_Energy_ev -14551.28864

PM7_Dipole_Debye 4.42326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 236.78

PM7_COSMO_Volue_cubic_ang 244.08

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 2.221206940806705

OPENEYE_Name 4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol

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

Canonical_SMILES CCNc1nc(NC(C)C)nc(n1)O

InChI 1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,14H

InChI_3D 1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s7;s2s8;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;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;-.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;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;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI18316_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.sdf

Formula	C₈H₁₅N₅O
MW	197.24
InChIKey	NFMIMWNQWAWNDW-QHKCHKPGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.9753
PSA	82.96
MR	54.8824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.04289
PM7_Total_Energy_ev	-2411.39651
PM7_Electronic_Energy_ev	-14551.28864
PM7_Dipole_Debye	4.42326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	236.78
PM7_COSMO_Volue_cubic_ang	244.08
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	2.221206940806705
OPENEYE_Name	4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol
SMILES	c1(nc(nc(n1)O)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(NC(C)C)nc(n1)O
InChI	1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-10,14H
InChI_3D	1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s7;s2s8;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;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;-.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;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;-.3704,1.4989,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI18316_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18316_t0.sdf