CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37811 (12164)

Formula C₈H₁₆O₈

MW 240.21

InChIKey ZEPAXLPHESYSJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.53

logP -4.657

PSA 158.68

MR 48.9026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.19661

PM7_Total_Energy_ev -3560.90027

PM7_Electronic_Energy_ev -21005.25769

PM7_Dipole_Debye 5.12074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 245.07

PM7_COSMO_Volue_cubic_ang 267.54

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 10.362

PM7_Global_Hardness_ev 5.181

PM7_Global_Softness_ev 0.19301293186643506

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.29525

PM7_Electrophilicity_ev 2.5466868365180466

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{S},7~{R})-2,3,4,5,6,7,8-heptahydroxyoctanal

SMILES C(=O)C(C(C(C(C(C(CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O)O

InChI 1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2

InChI_3D 1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:32cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s2;s3;s4;s5;s6;s7;s8;s1;s2;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-4,-6.9282,0;.366,-1.366,0;-3.866,-4.6962,0;-1.866,-1.2321,0;-1.634,-4.8301,0;-.634,-3.0981,0;-2.866,-2.9641,0;-.25,.433,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-.933,-.616,0;-2.567,-5.4462,0;-.567,-1.9821,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-3.75,-7.3612,0;.799,-1.116,0;-4.299,-4.9462,0;-1.866,-.7321,0;-1.634,-5.3301,0;-.201,-2.8481,0;-3.299,-3.2141,0;

Duplicates ChEBI37811;ChEBI192770_t1;ChEBI194175_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.sdf

Formula	C₈H₁₆O₈
MW	240.21
InChIKey	ZEPAXLPHESYSJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.53
logP	-4.657
PSA	158.68
MR	48.9026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.19661
PM7_Total_Energy_ev	-3560.90027
PM7_Electronic_Energy_ev	-21005.25769
PM7_Dipole_Debye	5.12074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	245.07
PM7_COSMO_Volue_cubic_ang	267.54
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	10.362
PM7_Global_Hardness_ev	5.181
PM7_Global_Softness_ev	0.19301293186643506
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.29525
PM7_Electrophilicity_ev	2.5466868365180466
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{S},7~{R})-2,3,4,5,6,7,8-heptahydroxyoctanal
SMILES	C(=O)C(C(C(C(C(C(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O)O
InChI	1/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2
InChI_3D	1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:32cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s2;s3;s4;s5;s6;s7;s8;s1;s2;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-4,-6.9282,0;.366,-1.366,0;-3.866,-4.6962,0;-1.866,-1.2321,0;-1.634,-4.8301,0;-.634,-3.0981,0;-2.866,-2.9641,0;-.25,.433,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-.933,-.616,0;-2.567,-5.4462,0;-.567,-1.9821,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-3.75,-7.3612,0;.799,-1.116,0;-4.299,-4.9462,0;-1.866,-.7321,0;-1.634,-5.3301,0;-.201,-2.8481,0;-3.299,-3.2141,0;
Duplicates	ChEBI37811;ChEBI192770_t1;ChEBI194175_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37811.sdf