CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183037_s0 (97920)

Formula C₁₅H₁₆O₈

MW 324.29

InChIKey OLQFUCUMPWIDSC-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP -0.8648

PSA 133.52

MR 75.6952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.32555

PM7_Total_Energy_ev -4420.01031

PM7_Electronic_Energy_ev -29786.13667

PM7_Dipole_Debye 4.08965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 328.95

PM7_COSMO_Volue_cubic_ang 357.83

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -5.509

PM7_Electronigativity_ev 5.509

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 3.4308253447886052

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccccc1

InChI 1/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/f/h20H

InChI_3D 1S/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/b7-6+/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,13,12,14,11,10,15,16,21,20,22,17,19,23,18/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,7,8,6,9,13,12,14,11,10,15,16,21,20,22,19,17,23,18/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s10;s12;s13;s14;s9s15;s1;s2;s3;s4;s5;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI183037_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.sdf

Formula	C₁₅H₁₆O₈
MW	324.29
InChIKey	OLQFUCUMPWIDSC-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	-0.8648
PSA	133.52
MR	75.6952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.32555
PM7_Total_Energy_ev	-4420.01031
PM7_Electronic_Energy_ev	-29786.13667
PM7_Dipole_Debye	4.08965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	328.95
PM7_COSMO_Volue_cubic_ang	357.83
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-5.509
PM7_Electronigativity_ev	5.509
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	3.4308253447886052
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccccc1
InChI	1/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/f/h20H
InChI_3D	1S/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/b7-6+/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,13,12,14,11,10,15,16,21,20,22,17,19,23,18/E:(2,3)(4,5)(20,21)/F:1,2,3,4,5,7,8,6,9,13,12,14,11,10,15,16,21,20,22,19,17,23,18/E:(2,3)(4,5)/rA:39cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s10;s12;s13;s14;s9s15;s1;s2;s3;s4;s5;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI183037_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183037_s0.sdf