CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37327_t0 (12050)

Formula C₁₀H₆N₄O₂

MW 214.18

InChIKey HAUGRYOERYOXHX-ROUYVKNBNA-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 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 0.1596

PSA 91.5

MR 58.2854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.81669

PM7_Total_Energy_ev -2643.93316

PM7_Electronic_Energy_ev -14990.17651

PM7_Dipole_Debye 7.5053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev -2.123

PM7_COSMO_Area_square_ang 216.12

PM7_COSMO_Volue_cubic_ang 222.87

PM7_Electron_Affinity_ev 2.123

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -5.9315

PM7_Electronigativity_ev 5.9315

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 4.618969705920966

OPENEYE_Name 10~{H}-benzo[g]pteridine-2,4-dione

SMILES c1ccc2c(c1)nc-3c(=O)[nH]c(=O)nc3[nH]2

Canonical_SMILES O=c1nc2[nH]c3ccccc3nc2c(=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/h12,14H

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:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16/F:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5d7;d8s10;s6s8;s9s10;d9;d10;s1;s2;s3;s4;s13;s14;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.6146,1.512,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6125,-.9992,0;-5.6495,1.254,0;

Duplicates ChEBI37327_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.sdf

Formula	C₁₀H₆N₄O₂
MW	214.18
InChIKey	HAUGRYOERYOXHX-ROUYVKNBNA-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	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	0.1596
PSA	91.5
MR	58.2854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.81669
PM7_Total_Energy_ev	-2643.93316
PM7_Electronic_Energy_ev	-14990.17651
PM7_Dipole_Debye	7.5053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	-2.123
PM7_COSMO_Area_square_ang	216.12
PM7_COSMO_Volue_cubic_ang	222.87
PM7_Electron_Affinity_ev	2.123
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-5.9315
PM7_Electronigativity_ev	5.9315
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	4.618969705920966
OPENEYE_Name	10~{H}-benzo[g]pteridine-2,4-dione
SMILES	c1ccc2c(c1)nc-3c(=O)[nH]c(=O)nc3[nH]2
Canonical_SMILES	O=c1nc2[nH]c3ccccc3nc2c(=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/h12,14H
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:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16/F:m/rA:22nCCCCCCCCCCNNNNOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5d7;d8s10;s6s8;s9s10;d9;d10;s1;s2;s3;s4;s13;s14;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.6146,1.512,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-2.6125,-.9992,0;-5.6495,1.254,0;
Duplicates	ChEBI37327_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37327_t0.sdf