CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16489_t0 (5682)

Formula C₆H₄N₄O₂

MW 164.12

InChIKey UYEUUXMDVNYCAM-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -0.169

PSA 92.02

MR 39.174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.05346

PM7_Total_Energy_ev -2124.37763

PM7_Electronic_Energy_ev -10284.11816

PM7_Dipole_Debye 2.14114

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -2.12

PM7_COSMO_Area_square_ang 168.59

PM7_COSMO_Volue_cubic_ang 164.1

PM7_Electron_Affinity_ev 2.12

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -6.273

PM7_Electronigativity_ev 6.273

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 4.737602817240549

OPENEYE_Name pteridine-2,4-diol

SMILES c1cnc2c(n1)c(nc(n2)O)O

Canonical_SMILES Oc1nc2nccnc2c(n1)O

InChI 1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/f/h11-12H

InChI_3D 1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCCNNNNOOHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4d6;d5s6;s5;s6;s1;s2;s11;s12;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0367,-1.749,0;4.3393,2.0081,0;

Duplicates ChEBI16489_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.sdf

Formula	C₆H₄N₄O₂
MW	164.12
InChIKey	UYEUUXMDVNYCAM-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-0.169
PSA	92.02
MR	39.174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.05346
PM7_Total_Energy_ev	-2124.37763
PM7_Electronic_Energy_ev	-10284.11816
PM7_Dipole_Debye	2.14114
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-2.12
PM7_COSMO_Area_square_ang	168.59
PM7_COSMO_Volue_cubic_ang	164.1
PM7_Electron_Affinity_ev	2.12
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-6.273
PM7_Electronigativity_ev	6.273
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	4.737602817240549
OPENEYE_Name	pteridine-2,4-diol
SMILES	c1cnc2c(n1)c(nc(n2)O)O
Canonical_SMILES	Oc1nc2nccnc2c(n1)O
InChI	1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/f/h11-12H
InChI_3D	1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:16nCCCCCCNNNNOOHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4d6;d5s6;s5;s6;s1;s2;s11;s12;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0367,-1.749,0;4.3393,2.0081,0;
Duplicates	ChEBI16489_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t0.sdf