CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9018 (4052)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey BHRGGWSNTHQGED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.3384

PSA 89.9

MR 80.5718

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.61804

PM7_Total_Energy_ev -4224.23419

PM7_Electronic_Energy_ev -34416.64831

PM7_Dipole_Debye 2.9316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 293.04

PM7_COSMO_Volue_cubic_ang 364.12

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.8315

PM7_Electronigativity_ev 5.8315

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.9038448226380438

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},11~{R})-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.0^{1,5}.0^{4,8}.0^{11,15}]heptadeca-13,15-diene-6,12,17-trione

SMILES C1=C2C(=CC(=O)C2(C3C(C4C5(C(C3(C1=O)CO5)C(=O)O4)C)O)C)C

Canonical_SMILES O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C

InChI 1/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3

InChI_3D 1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1

AuxInfo 1/0/N:16,17,18,2,1,8,4,3,6,5,12,10,9,11,7,13,15,14,20,19,24,21,23,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;s7;;;s10s11;s3s6s10;s5s8s9s10;s9s11;s4;s13;s15;d5;d6;d7;s7s11;s8s15;s12;s1;s2;s8;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;/rC:;-1.5827,2.0685,0;-.5,.866,0;-1.4781,1.0739,0;1,0,0;-.6691,2.4752,0;3.1691,.1229,0;1.191,1.8171,0;2.5,.866,0;1,1.732,0;2.5,2.5981,0;1.5,2.5981,0;0,1.7321,0;1.5,.866,0;3,1.732,0;-2.2213,.4048,0;-.875,.2165,0;4,1.732,0;1.5,-.866,0;-.4612,3.4533,0;2.9612,-.8553,0;4.0827,.5296,0;2,2.4049,0;.5603,2.9401,0;-.25,-.433,0;-2.0157,2.3185,0;.7342,1.6137,0;.941,2.2501,0;2.2966,.4092,0;1.5,1.732,0;2.9973,2.5458,0;1.5868,3.0905,0;-2.5559,.7764,0;-1.8867,.0332,0;-2.5929,.0702,0;-.442,-.0335,0;-1.308,.4665,0;-1.125,-.2165,0;4,1.232,0;4,2.232,0;4.5,1.732,0;.4735,3.4325,0;

Duplicates ChEBI9018

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	BHRGGWSNTHQGED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.3384
PSA	89.9
MR	80.5718
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.61804
PM7_Total_Energy_ev	-4224.23419
PM7_Electronic_Energy_ev	-34416.64831
PM7_Dipole_Debye	2.9316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	293.04
PM7_COSMO_Volue_cubic_ang	364.12
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.8315
PM7_Electronigativity_ev	5.8315
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.9038448226380438
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},11~{R})-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.0^{1,5}.0^{4,8}.0^{11,15}]heptadeca-13,15-diene-6,12,17-trione
SMILES	C1=C2C(=CC(=O)C2(C3C(C4C5(C(C3(C1=O)CO5)C(=O)O4)C)O)C)C
Canonical_SMILES	O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C
InChI	1/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3
InChI_3D	1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1
AuxInfo	1/0/N:16,17,18,2,1,8,4,3,6,5,12,10,9,11,7,13,15,14,20,19,24,21,23,22/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;s7;;;s10s11;s3s6s10;s5s8s9s10;s9s11;s4;s13;s15;d5;d6;d7;s7s11;s8s15;s12;s1;s2;s8;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;/rC:;-1.5827,2.0685,0;-.5,.866,0;-1.4781,1.0739,0;1,0,0;-.6691,2.4752,0;3.1691,.1229,0;1.191,1.8171,0;2.5,.866,0;1,1.732,0;2.5,2.5981,0;1.5,2.5981,0;0,1.7321,0;1.5,.866,0;3,1.732,0;-2.2213,.4048,0;-.875,.2165,0;4,1.732,0;1.5,-.866,0;-.4612,3.4533,0;2.9612,-.8553,0;4.0827,.5296,0;2,2.4049,0;.5603,2.9401,0;-.25,-.433,0;-2.0157,2.3185,0;.7342,1.6137,0;.941,2.2501,0;2.2966,.4092,0;1.5,1.732,0;2.9973,2.5458,0;1.5868,3.0905,0;-2.5559,.7764,0;-1.8867,.0332,0;-2.5929,.0702,0;-.442,-.0335,0;-1.308,.4665,0;-1.125,-.2165,0;4,1.232,0;4,2.232,0;4.5,1.732,0;.4735,3.4325,0;
Duplicates	ChEBI9018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9018.sdf