CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183986_s0 (98724)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey KFKHJQAEESRVHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP -0.1136

PSA 86.47

MR 62.4104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.81269

PM7_Total_Energy_ev -2920.31887

PM7_Electronic_Energy_ev -18031.29617

PM7_Dipole_Debye 4.35418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 258.61

PM7_COSMO_Volue_cubic_ang 275

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.9840504923076923

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

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

Canonical_SMILES OC[C@@H]([C@@H](Cc1cnc2c(n1)cccc2)O)O

InChI 1/C12H14N2O3/c15-7-12(17)11(16)5-8-6-13-9-3-1-2-4-10(9)14-8/h1-4,6,11-12,15-17H,5,7H2

InChI_3D 1S/C12H14N2O3/c15-7-12(17)11(16)5-8-6-13-9-3-1-2-4-10(9)14-8/h1-4,6,11-12,15-17H,5,7H2/t11-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,5,10,8,6,7,11,12,13,14,15,16,17/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;s9;s10s11;d5s6;s7d8;s10;s11;s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s15;s16;s17;/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;4.3408,-1.5036,0;6.9387,-3.0039,0;5.2067,-2.0037,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8046,-3.504,0;5.7068,-1.1377,0;5.5726,-3.3698,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.5908,-1.0706,0;4.0907,-1.9366,0;7.1887,-2.5709,0;6.6886,-3.4369,0;4.9567,-2.4367,0;6.3228,-2.0708,0;8.2377,-3.2541,0;5.4569,-.7047,0;5.8225,-3.8028,0;

Duplicates ChEBI183986_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	KFKHJQAEESRVHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	-0.1136
PSA	86.47
MR	62.4104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.81269
PM7_Total_Energy_ev	-2920.31887
PM7_Electronic_Energy_ev	-18031.29617
PM7_Dipole_Debye	4.35418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	258.61
PM7_COSMO_Volue_cubic_ang	275
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.9840504923076923
OPENEYE_Name	(2~{S},3~{R})-4-quinoxalin-2-ylbutane-1,2,3-triol
SMILES	c1ccc2c(c1)ncc(n2)CC(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@@H](Cc1cnc2c(n1)cccc2)O)O
InChI	1/C12H14N2O3/c15-7-12(17)11(16)5-8-6-13-9-3-1-2-4-10(9)14-8/h1-4,6,11-12,15-17H,5,7H2
InChI_3D	1S/C12H14N2O3/c15-7-12(17)11(16)5-8-6-13-9-3-1-2-4-10(9)14-8/h1-4,6,11-12,15-17H,5,7H2/t11-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,5,10,8,6,7,11,12,13,14,15,16,17/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;s9;s10s11;d5s6;s7d8;s10;s11;s12;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s15;s16;s17;/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;4.3408,-1.5036,0;6.9387,-3.0039,0;5.2067,-2.0037,0;6.0727,-2.5038,0;2.6012,.5067,0;2.6038,-1.5046,0;7.8046,-3.504,0;5.7068,-1.1377,0;5.5726,-3.3698,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.5908,-1.0706,0;4.0907,-1.9366,0;7.1887,-2.5709,0;6.6886,-3.4369,0;4.9567,-2.4367,0;6.3228,-2.0708,0;8.2377,-3.2541,0;5.4569,-.7047,0;5.8225,-3.8028,0;
Duplicates	ChEBI183986_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183986_s0.sdf