CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190976_s0 (104842)

Formula C₁₂H₁₄N₂O₄

MW 250.25

InChIKey JNOHSLKLTQNYAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -0.6227

PSA 106.7

MR 63.5722

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.73387

PM7_Total_Energy_ev -3215.67279

PM7_Electronic_Energy_ev -20633.25277

PM7_Dipole_Debye 4.24435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 258.09

PM7_COSMO_Volue_cubic_ang 283.85

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.659

PM7_Electronigativity_ev 5.659

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.9370888861568725

OPENEYE_Name (1~{S},2~{S},3~{S})-1-quinoxalin-2-ylbutane-1,2,3,4-tetrol

SMILES c1ccc2c(c1)ncc(n2)C(C(C(CO)O)O)O

Canonical_SMILES OC[C@@H]([C@H]([C@H](c1cnc2c(n1)cccc2)O)O)O

InChI 1/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2

InChI_3D 1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2/t10-,11-,12+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,9,6,7,8,11,10,12,13,14,15,17,16,18/rA:32cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;s8;s9;s10s11;d5s6;s7d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.9387,-3.0039,0;4.3408,-1.5036,0;6.0727,-2.5038,0;5.2067,-2.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8046,-3.504,0;3.8407,-2.3696,0;5.5726,-3.3698,0;5.7068,-1.1377,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.1887,-2.5709,0;6.6886,-3.4369,0;4.5908,-1.0706,0;6.3228,-2.0708,0;4.9567,-2.4367,0;8.2377,-3.2541,0;3.3407,-2.3695,0;5.8225,-3.8028,0;5.4569,-.7047,0;

Duplicates ChEBI190976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.sdf

Formula	C₁₂H₁₄N₂O₄
MW	250.25
InChIKey	JNOHSLKLTQNYAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-0.6227
PSA	106.7
MR	63.5722
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.73387
PM7_Total_Energy_ev	-3215.67279
PM7_Electronic_Energy_ev	-20633.25277
PM7_Dipole_Debye	4.24435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	258.09
PM7_COSMO_Volue_cubic_ang	283.85
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.659
PM7_Electronigativity_ev	5.659
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.9370888861568725
OPENEYE_Name	(1~{S},2~{S},3~{S})-1-quinoxalin-2-ylbutane-1,2,3,4-tetrol
SMILES	c1ccc2c(c1)ncc(n2)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]([C@H](c1cnc2c(n1)cccc2)O)O)O
InChI	1/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2
InChI_3D	1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2/t10-,11-,12+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,9,6,7,8,11,10,12,13,14,15,17,16,18/rA:32cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;s8;s9;s10s11;d5s6;s7d8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s15;s16;s17;s18;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.9387,-3.0039,0;4.3408,-1.5036,0;6.0727,-2.5038,0;5.2067,-2.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8046,-3.504,0;3.8407,-2.3696,0;5.5726,-3.3698,0;5.7068,-1.1377,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.1887,-2.5709,0;6.6886,-3.4369,0;4.5908,-1.0706,0;6.3228,-2.0708,0;4.9567,-2.4367,0;8.2377,-3.2541,0;3.3407,-2.3695,0;5.8225,-3.8028,0;5.4569,-.7047,0;
Duplicates	ChEBI190976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190976_s0.sdf