CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37325 (12049)

Formula C₁₀H₆N₄O₂

MW 214.18

InChIKey HAUGRYOERYOXHX-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 24

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 0.62

logP 0.1596

PSA 91.5

MR 58.2854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.94672

PM7_Total_Energy_ev -2644.18514

PM7_Electronic_Energy_ev -15051.04356

PM7_Dipole_Debye 4.61011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -2.198

PM7_COSMO_Area_square_ang 215.32

PM7_COSMO_Volue_cubic_ang 221.23

PM7_Electron_Affinity_ev 2.198

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -6.0095

PM7_Electronigativity_ev 6.0095

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 4.737516758494031

OPENEYE_Name 1~{H}-benzo[g]pteridine-2,4-dione

SMILES c1ccc2c(c1)nc3c(n2)[nH]c(=O)[nH]c3=O

Canonical_SMILES O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1

InChI 1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h13-14H

InChI_3D 1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/F:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5d7;s6d8;s8s10;s9s10;d9;d10;s1;s2;s3;s4;s13;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,1.2581,0;

Duplicates ChEBI37325;ChEBI37327_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.sdf

Formula	C₁₀H₆N₄O₂
MW	214.18
InChIKey	HAUGRYOERYOXHX-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	24
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	0.62
logP	0.1596
PSA	91.5
MR	58.2854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.94672
PM7_Total_Energy_ev	-2644.18514
PM7_Electronic_Energy_ev	-15051.04356
PM7_Dipole_Debye	4.61011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-2.198
PM7_COSMO_Area_square_ang	215.32
PM7_COSMO_Volue_cubic_ang	221.23
PM7_Electron_Affinity_ev	2.198
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-6.0095
PM7_Electronigativity_ev	6.0095
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	4.737516758494031
OPENEYE_Name	1~{H}-benzo[g]pteridine-2,4-dione
SMILES	c1ccc2c(c1)nc3c(n2)[nH]c(=O)[nH]c3=O
Canonical_SMILES	O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1
InChI	1/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/f/h13-14H
InChI_3D	1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/F:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5d7;s6d8;s8s10;s9s10;d9;d10;s1;s2;s3;s4;s13;s14;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3417,-1.0013,0;5.6486,1.2581,0;
Duplicates	ChEBI37325;ChEBI37327_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37325.sdf