CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43129 (13211)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey GLMPLZUBQDAZEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8346

PSA 77.38

MR 73.7818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.34609

PM7_Total_Energy_ev -3897.25352

PM7_Electronic_Energy_ev -26934.27593

PM7_Dipole_Debye 2.12824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 282.6

PM7_COSMO_Volue_cubic_ang 313.81

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.3497180368024853

OPENEYE_Name (1~{R},12~{R})-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol

SMILES c1cc(cc2c1C3C(c4cc5c(cc4O3)OCO5)(CO2)O)O

Canonical_SMILES Oc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O

InChI 1/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2

InChI_3D 1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1

AuxInfo 1/0/N:2,1,5,3,4,13,14,12,6,7,11,9,8,10,15,16,21,22,17,18,19,20/rA:34cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s6;s7s13s15;s11s13;s8s14;s10s14;s9s15;s12;s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s21;s22;/rC:;-.5,-.866,0;3.7226,2.2238,0;2.1045,3.3994,0;1,-1.7321,0;1,0,0;2.809,1.8171,0;3.8271,3.2183,0;2,2.4049,0;3.0181,3.8061,0;1.5,-.866,0;0,-1.7321,0;3,0,0;4.3271,4.7572,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;4.6361,3.8061,0;3.3271,4.7572,0;1.191,1.8171,0;-.5,-2.5981,0;2,0,0;-.25,.433,0;-1,-.866,0;4.1271,1.9299,0;1.7,3.6933,0;1.25,-2.1651,0;3.383,.3214,0;3.383,-.3214,0;4.2748,5.2544,0;4.8162,4.8611,0;1.0027,.9183,0;-.25,-3.0311,0;1.5,0,0;

Duplicates ChEBI43129

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	GLMPLZUBQDAZEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8346
PSA	77.38
MR	73.7818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.34609
PM7_Total_Energy_ev	-3897.25352
PM7_Electronic_Energy_ev	-26934.27593
PM7_Dipole_Debye	2.12824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	282.6
PM7_COSMO_Volue_cubic_ang	313.81
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.3497180368024853
OPENEYE_Name	(1~{R},12~{R})-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol
SMILES	c1cc(cc2c1C3C(c4cc5c(cc4O3)OCO5)(CO2)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OCO1)O
InChI	1/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2
InChI_3D	1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1
AuxInfo	1/0/N:2,1,5,3,4,13,14,12,6,7,11,9,8,10,15,16,21,22,17,18,19,20/rA:34cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s6;s7s13s15;s11s13;s8s14;s10s14;s9s15;s12;s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s21;s22;/rC:;-.5,-.866,0;3.7226,2.2238,0;2.1045,3.3994,0;1,-1.7321,0;1,0,0;2.809,1.8171,0;3.8271,3.2183,0;2,2.4049,0;3.0181,3.8061,0;1.5,-.866,0;0,-1.7321,0;3,0,0;4.3271,4.7572,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;4.6361,3.8061,0;3.3271,4.7572,0;1.191,1.8171,0;-.5,-2.5981,0;2,0,0;-.25,.433,0;-1,-.866,0;4.1271,1.9299,0;1.7,3.6933,0;1.25,-2.1651,0;3.383,.3214,0;3.383,-.3214,0;4.2748,5.2544,0;4.8162,4.8611,0;1.0027,.9183,0;-.25,-3.0311,0;1.5,0,0;
Duplicates	ChEBI43129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43129.sdf