CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108620_t1 (9236)

Formula C₁₁H₆N₄O₄

MW 258.19

InChIKey RKFGTQFZMGEHCR-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 0.7018

PSA 103.13

MR 61.7187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.93434

PM7_Total_Energy_ev -3352.85119

PM7_Electronic_Energy_ev -19894.09461

PM7_Dipole_Debye 2.65985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -2.156

PM7_COSMO_Area_square_ang 244.6

PM7_COSMO_Volue_cubic_ang 257.39

PM7_Electron_Affinity_ev 2.156

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -5.6975

PM7_Electronigativity_ev 5.6975

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 4.583016553720175

OPENEYE_Name 6-(1,3-benzodioxol-5-yl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cc2c(cc1c3c(=O)[nH]c4c(n3)non4)OCO2

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccc2c(c1)OCO2

InChI 1/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)/f/h13H

InChI_3D 1S/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)

AuxInfo 1/1/N:1,2,3,11,4,5,6,7,8,9,10,12,13,14,15,19,17,18,16/F:m/rA:25nCCCCCCCCCCCNNNNOOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;;d7s8;s9s10;d8;d9;s14s15;s5s11;s6s11;d10;s1;s2;s3;s11;s11;s13;/rC:-.8653,-1.507,0;-1.7333,-2.0149,0;-1.7333,-.0033,0;-.8653,-.5012,0;-2.6013,-1.507,0;-2.6013,-.4999,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.1511,-1.0034,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-3.5591,-1.818,0;-3.5591,-.1886,0;-.8675,1.5033,0;-.4316,-1.7558,0;-1.7333,-2.5149,0;-1.733,.4967,0;-4.5227,-1.338,0;-4.5227,-.6689,0;.868,2.0137,0;

Duplicates CHEMBL108620_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.sdf

Formula	C₁₁H₆N₄O₄
MW	258.19
InChIKey	RKFGTQFZMGEHCR-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	0.7018
PSA	103.13
MR	61.7187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.93434
PM7_Total_Energy_ev	-3352.85119
PM7_Electronic_Energy_ev	-19894.09461
PM7_Dipole_Debye	2.65985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-2.156
PM7_COSMO_Area_square_ang	244.6
PM7_COSMO_Volue_cubic_ang	257.39
PM7_Electron_Affinity_ev	2.156
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-5.6975
PM7_Electronigativity_ev	5.6975
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	4.583016553720175
OPENEYE_Name	6-(1,3-benzodioxol-5-yl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc2c(cc1c3c(=O)[nH]c4c(n3)non4)OCO2
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccc2c(c1)OCO2
InChI	1/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)/f/h13H
InChI_3D	1S/C11H6N4O4/c16-11-8(12-9-10(13-11)15-19-14-9)5-1-2-6-7(3-5)18-4-17-6/h1-3H,4H2,(H,13,15,16)
AuxInfo	1/1/N:1,2,3,11,4,5,6,7,8,9,10,12,13,14,15,19,17,18,16/F:m/rA:25nCCCCCCCCCCCNNNNOOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s7;;d7s8;s9s10;d8;d9;s14s15;s5s11;s6s11;d10;s1;s2;s3;s11;s11;s13;/rC:-.8653,-1.507,0;-1.7333,-2.0149,0;-1.7333,-.0033,0;-.8653,-.5012,0;-2.6013,-1.507,0;-2.6013,-.4999,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.1511,-1.0034,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-3.5591,-1.818,0;-3.5591,-.1886,0;-.8675,1.5033,0;-.4316,-1.7558,0;-1.7333,-2.5149,0;-1.733,.4967,0;-4.5227,-1.338,0;-4.5227,-.6689,0;.868,2.0137,0;
Duplicates	CHEMBL108620_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108620_t1.sdf