CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21695_t0 (7344)

Formula C₆H₈N₄O₂

MW 168.15

InChIKey BLNVGTGPKHCQME-SIKAORMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.0699

PSA 91.16

MR 40.6787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.70734

PM7_Total_Energy_ev -2178.54499

PM7_Electronic_Energy_ev -10997.70681

PM7_Dipole_Debye 5.46583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 190.68

PM7_COSMO_Volue_cubic_ang 185.68

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.9575565050202948

OPENEYE_Name 6-(cyclopropylamino)-1,3,5-triazine-2,4-diol

SMILES c1(nc(nc(n1)O)O)NC2CC2

Canonical_SMILES Oc1nc(NC2CC2)nc(n1)O

InChI 1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)/f/h7,11-12H

InChI_3D 1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:m/E:m/rA:20nCCCCCCNNNNOOHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1d3;d2s3;s1s6;s2;s3;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;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;-.869,.9974,0;1.3005,-2.7527,0;2.604,.9974,0;

Duplicates ChEBI21695_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.sdf

Formula	C₆H₈N₄O₂
MW	168.15
InChIKey	BLNVGTGPKHCQME-SIKAORMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.0699
PSA	91.16
MR	40.6787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.70734
PM7_Total_Energy_ev	-2178.54499
PM7_Electronic_Energy_ev	-10997.70681
PM7_Dipole_Debye	5.46583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	190.68
PM7_COSMO_Volue_cubic_ang	185.68
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.9575565050202948
OPENEYE_Name	6-(cyclopropylamino)-1,3,5-triazine-2,4-diol
SMILES	c1(nc(nc(n1)O)O)NC2CC2
Canonical_SMILES	Oc1nc(NC2CC2)nc(n1)O
InChI	1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)/f/h7,11-12H
InChI_3D	1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:m/E:m/rA:20nCCCCCCNNNNOOHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1d3;d2s3;s1s6;s2;s3;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;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;-.869,.9974,0;1.3005,-2.7527,0;2.604,.9974,0;
Duplicates	ChEBI21695_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t0.sdf