CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16489_t1 (5683)

Formula C₆H₄N₄O₂

MW 164.12

InChIKey UYEUUXMDVNYCAM-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

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 -0.88

logP -0.9936

PSA 91.5

MR 40.7794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.50958

PM7_Total_Energy_ev -2126.22589

PM7_Electronic_Energy_ev -10282.99143

PM7_Dipole_Debye 3.70851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.411

PM7_LUMO_Energy_ev -1.81

PM7_COSMO_Area_square_ang 168.64

PM7_COSMO_Volue_cubic_ang 165.6

PM7_Electron_Affinity_ev 1.81

PM7_Ionization_Energy_ev 10.411

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -6.1105

PM7_Electronigativity_ev 6.1105

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 4.341147570049994

OPENEYE_Name 1~{H}-pteridine-2,4-dione

SMILES c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2nccnc2c(=O)[nH]1

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/h9-10H

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;s4s6;s5s6;d5;d6;s1;s2;s9;s10;/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;2.5999,2.0124,0;3.9078,-.2479,0;

Duplicates ChEBI16489_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.sdf

Formula	C₆H₄N₄O₂
MW	164.12
InChIKey	UYEUUXMDVNYCAM-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
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	-0.88
logP	-0.9936
PSA	91.5
MR	40.7794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.50958
PM7_Total_Energy_ev	-2126.22589
PM7_Electronic_Energy_ev	-10282.99143
PM7_Dipole_Debye	3.70851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.411
PM7_LUMO_Energy_ev	-1.81
PM7_COSMO_Area_square_ang	168.64
PM7_COSMO_Volue_cubic_ang	165.6
PM7_Electron_Affinity_ev	1.81
PM7_Ionization_Energy_ev	10.411
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-6.1105
PM7_Electronigativity_ev	6.1105
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	4.341147570049994
OPENEYE_Name	1~{H}-pteridine-2,4-dione
SMILES	c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2nccnc2c(=O)[nH]1
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/h9-10H
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;s4s6;s5s6;d5;d6;s1;s2;s9;s10;/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;2.5999,2.0124,0;3.9078,-.2479,0;
Duplicates	ChEBI16489_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16489_t1.sdf