CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48201 (13905)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey AVCPRTNVVRPELB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.9508

PSA 89.9

MR 82.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.15847

PM7_Total_Energy_ev -4198.14931

PM7_Electronic_Energy_ev -31324.83464

PM7_Dipole_Debye 5.18373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -2.288

PM7_COSMO_Area_square_ang 317.15

PM7_COSMO_Volue_cubic_ang 360.75

PM7_Electron_Affinity_ev 2.288

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -6.087

PM7_Electronigativity_ev 6.087

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 4.876489734140564

OPENEYE_Name (11~{R},15~{R},17~{R})-4-hydroxy-17-propyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(CC(=O)O4)OC3CCC

Canonical_SMILES CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(C2=O)cccc1O

InChI 1/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3

InChI_3D 1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1

AuxInfo 1/0/N:16,18,1,17,2,3,12,4,6,14,15,11,5,10,9,7,8,13,24,21,19,20,23,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s11;s9;s10;s12s13;;s14;s16s17;d7;d8;d11;s11s13;s14s15;s6;s1;s2;s3;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;/rC:.0009,1.0112,0;.8753,1.5107,0;;1.7435,1.0042,0;1.7377,-.0031,0;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;4.3461,1.5014,0;4.3494,-.5121,0;5.2177,.9946,0;6.766,-3.3796,0;5.4771,-1.8503,0;6.1215,-2.615,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;5.2178,-.008,0;.8676,-1.502,0;-.4314,1.2624,0;.8776,2.0107,0;-.4332,-.2497,0;6.585,1.5866,0;6.2636,1.03,0;3.9124,1.7501,0;4.0287,-.8957,0;4.7843,.7452,0;7.1483,-3.0574,0;6.3836,-3.7018,0;7.0882,-3.762,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7392,-2.9372,0;6.5039,-2.2928,0;1.3003,-1.7526,0;

Duplicates ChEBI48201

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	AVCPRTNVVRPELB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.9508
PSA	89.9
MR	82.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.15847
PM7_Total_Energy_ev	-4198.14931
PM7_Electronic_Energy_ev	-31324.83464
PM7_Dipole_Debye	5.18373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-2.288
PM7_COSMO_Area_square_ang	317.15
PM7_COSMO_Volue_cubic_ang	360.75
PM7_Electron_Affinity_ev	2.288
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-6.087
PM7_Electronigativity_ev	6.087
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	4.876489734140564
OPENEYE_Name	(11~{R},15~{R},17~{R})-4-hydroxy-17-propyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(CC(=O)O4)OC3CCC
Canonical_SMILES	CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(C2=O)cccc1O
InChI	1/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3
InChI_3D	1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1
AuxInfo	1/0/N:16,18,1,17,2,3,12,4,6,14,15,11,5,10,9,7,8,13,24,21,19,20,23,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s11;s9;s10;s12s13;;s14;s16s17;d7;d8;d11;s11s13;s14s15;s6;s1;s2;s3;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s24;/rC:.0009,1.0112,0;.8753,1.5107,0;;1.7435,1.0042,0;1.7377,-.0031,0;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;4.3461,1.5014,0;4.3494,-.5121,0;5.2177,.9946,0;6.766,-3.3796,0;5.4771,-1.8503,0;6.1215,-2.615,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;5.2178,-.008,0;.8676,-1.502,0;-.4314,1.2624,0;.8776,2.0107,0;-.4332,-.2497,0;6.585,1.5866,0;6.2636,1.03,0;3.9124,1.7501,0;4.0287,-.8957,0;4.7843,.7452,0;7.1483,-3.0574,0;6.3836,-3.7018,0;7.0882,-3.762,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7392,-2.9372,0;6.5039,-2.2928,0;1.3003,-1.7526,0;
Duplicates	ChEBI48201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48201.sdf