CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192289_s0 (105922)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey NFGQPAQBOQKAOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.42

logP -3.0105

PSA 195.98

MR 72.7495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.4204

PM7_Total_Energy_ev -4764.65649

PM7_Electronic_Energy_ev -32499.45214

PM7_Dipole_Debye 4.51512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 308.39

PM7_COSMO_Volue_cubic_ang 354.08

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 3.291705627705628

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,4,5,6-pentahydroxy-7-oxo-7-(3,4,5-trihydroxyphenyl)heptanal

SMILES c1c(cc(c(c1O)O)O)C(=O)C(C(C(C(C(C=O)O)O)O)O)O

Canonical_SMILES O=C[C@@H]([C@H]([C@H]([C@H]([C@@H](C(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O

InChI 1/C13H16O10/c14-3-7(17)10(20)12(22)13(23)11(21)8(18)4-1-5(15)9(19)6(16)2-4/h1-3,7,10-13,15-17,19-23H

InChI_3D 1S/C13H16O10/c14-3-7(17)10(20)12(22)13(23)11(21)8(18)4-1-5(15)9(19)6(16)2-4/h1-3,7,10-13,15-17,19-23H/t7-,10+,11+,12+,13-/m0/s1

AuxInfo 1/0/N:1,2,7,3,4,5,9,8,6,11,10,13,12,14,16,17,19,15,18,21,20,23,22/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7;s8;s9;s10;s11s12;d7;d8;s4;s5;s6;s9;s10;s11;s12;s13;s1;s2;s7;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,-4,0;0,-1,0;4.3301,-3.5,0;.866,-1.5,0;3.4641,-3,0;1.7321,-2,0;2.5981,-2.5,0;5.1962,-5,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.8301,-4.366,0;.366,-2.366,0;3.9641,-2.134,0;2.2321,-1.134,0;2.0981,-3.366,0;-1.3001,.2469,0;1.3001,.2469,0;5.6292,-3.75,0;4.5801,-3.067,0;1.116,-1.067,0;3.2141,-3.433,0;1.4821,-2.433,0;2.8481,-2.067,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;4.0801,-4.799,0;-.134,-2.366,0;4.4641,-2.134,0;1.9821,-.701,0;2.3481,-3.799,0;

Duplicates ChEBI192289_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	NFGQPAQBOQKAOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.42
logP	-3.0105
PSA	195.98
MR	72.7495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.4204
PM7_Total_Energy_ev	-4764.65649
PM7_Electronic_Energy_ev	-32499.45214
PM7_Dipole_Debye	4.51512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	308.39
PM7_COSMO_Volue_cubic_ang	354.08
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	3.291705627705628
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,4,5,6-pentahydroxy-7-oxo-7-(3,4,5-trihydroxyphenyl)heptanal
SMILES	c1c(cc(c(c1O)O)O)C(=O)C(C(C(C(C(C=O)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@H]([C@@H](C(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O
InChI	1/C13H16O10/c14-3-7(17)10(20)12(22)13(23)11(21)8(18)4-1-5(15)9(19)6(16)2-4/h1-3,7,10-13,15-17,19-23H
InChI_3D	1S/C13H16O10/c14-3-7(17)10(20)12(22)13(23)11(21)8(18)4-1-5(15)9(19)6(16)2-4/h1-3,7,10-13,15-17,19-23H/t7-,10+,11+,12+,13-/m0/s1
AuxInfo	1/0/N:1,2,7,3,4,5,9,8,6,11,10,13,12,14,16,17,19,15,18,21,20,23,22/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7;s8;s9;s10;s11s12;d7;d8;s4;s5;s6;s9;s10;s11;s12;s13;s1;s2;s7;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,-4,0;0,-1,0;4.3301,-3.5,0;.866,-1.5,0;3.4641,-3,0;1.7321,-2,0;2.5981,-2.5,0;5.1962,-5,0;-.866,-1.5,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;3.8301,-4.366,0;.366,-2.366,0;3.9641,-2.134,0;2.2321,-1.134,0;2.0981,-3.366,0;-1.3001,.2469,0;1.3001,.2469,0;5.6292,-3.75,0;4.5801,-3.067,0;1.116,-1.067,0;3.2141,-3.433,0;1.4821,-2.433,0;2.8481,-2.067,0;-2.1673,1.7489,0;1.7365,2.5001,0;-.433,3.2604,0;4.0801,-4.799,0;-.134,-2.366,0;4.4641,-2.134,0;1.9821,-.701,0;2.3481,-3.799,0;
Duplicates	ChEBI192289_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192289_s0.sdf