CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185822 (100410)

Formula C₁₆H₁₆N₄O₄

MW 328.33

InChIKey PVRDHKBVCDWVPD-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 0.8129

PSA 106.94

MR 88.8247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.97258

PM7_Total_Energy_ev -4107.23609

PM7_Electronic_Energy_ev -30519.00325

PM7_Dipole_Debye 7.45573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 331.46

PM7_COSMO_Volue_cubic_ang 370.06

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.5605

PM7_Electronigativity_ev 5.5605

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 4.182221053699445

OPENEYE_Name 2-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)ethyl acetate

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CCOC(=O)C)C)C

Canonical_SMILES CC(=O)OCCn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C

InChI 1/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)/f/h19H

InChI_3D 1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,11,5,6,7,8,9,10,17,18,19,20,23,21,22,24/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;s3;s4;s11;;s15;s5d7;d8s10;s9s10;s6s8s15;d9;d10;d11;s11s16;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-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;-1.7493,-4,0;.8659,1.5075,0;.8655,-.5009,0;-1.7503,-5,0;-2.613,-1.4992,0;-2.6139,-2.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8828,-3.5008,0;-2.6149,-3.4992,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-1.2503,-5.0005,0;-2.2503,-4.9995,0;-1.7507,-5.5,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-2.1139,-2.4997,0;-3.1139,-2.4987,0;-5.6495,1.254,0;

Duplicates ChEBI185822

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.sdf

Formula	C₁₆H₁₆N₄O₄
MW	328.33
InChIKey	PVRDHKBVCDWVPD-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	0.8129
PSA	106.94
MR	88.8247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.97258
PM7_Total_Energy_ev	-4107.23609
PM7_Electronic_Energy_ev	-30519.00325
PM7_Dipole_Debye	7.45573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	331.46
PM7_COSMO_Volue_cubic_ang	370.06
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.5605
PM7_Electronigativity_ev	5.5605
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	4.182221053699445
OPENEYE_Name	2-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)ethyl acetate
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CCOC(=O)C)C)C
Canonical_SMILES	CC(=O)OCCn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C
InChI	1/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)/f/h19H
InChI_3D	1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,11,5,6,7,8,9,10,17,18,19,20,23,21,22,24/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;;s3;s4;s11;;s15;s5d7;d8s10;s9s10;s6s8s15;d9;d10;d11;s11s16;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-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;-1.7493,-4,0;.8659,1.5075,0;.8655,-.5009,0;-1.7503,-5,0;-2.613,-1.4992,0;-2.6139,-2.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8828,-3.5008,0;-2.6149,-3.4992,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-1.2503,-5.0005,0;-2.2503,-4.9995,0;-1.7507,-5.5,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-2.1139,-2.4997,0;-3.1139,-2.4987,0;-5.6495,1.254,0;
Duplicates	ChEBI185822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185822.sdf