CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI99 (112)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey HUKSJTUUSUGIDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.7306

PSA 57.15

MR 72.737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.2509

PM7_Total_Energy_ev -3602.02736

PM7_Electronic_Energy_ev -24460.15456

PM7_Dipole_Debye 2.63831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 273.69

PM7_COSMO_Volue_cubic_ang 301.47

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.218437641520677

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-hexaen-16-ol

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

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

InChI 1/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2

InChI_3D 1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1

AuxInfo 1/0/N:2,1,5,3,4,13,14,12,6,7,15,11,9,8,10,16,21,17,18,19,20/rA:33cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s7s13;s6s15;s11s13;s8s14;s10s14;s9s16;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s21;/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;2.5,.866,0;1.5,.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;-.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;2.25,.433,0;1.0027,.9183,0;-.25,-3.0311,0;

Duplicates ChEBI99;ChEBI73030

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	HUKSJTUUSUGIDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.7306
PSA	57.15
MR	72.737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.2509
PM7_Total_Energy_ev	-3602.02736
PM7_Electronic_Energy_ev	-24460.15456
PM7_Dipole_Debye	2.63831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	273.69
PM7_COSMO_Volue_cubic_ang	301.47
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.218437641520677
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-hexaen-16-ol
SMILES	c1cc(cc2c1C3C(c4cc5c(cc4O3)OCO5)CO2)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1
InChI	1/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2
InChI_3D	1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
AuxInfo	1/0/N:2,1,5,3,4,13,14,12,6,7,15,11,9,8,10,16,21,17,18,19,20/rA:33cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s5d6;s2d5;;;s7s13;s6s15;s11s13;s8s14;s10s14;s9s16;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s21;/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;2.5,.866,0;1.5,.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;-.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;2.25,.433,0;1.0027,.9183,0;-.25,-3.0311,0;
Duplicates	ChEBI99;ChEBI73030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI99.sdf