CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8029 (3587)

Formula C₇H₁₆O₇

MW 212.2

InChIKey OXQKEKGBFMQTML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.51

logP -4.2245

PSA 141.61

MR 43.8956

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.88181

PM7_Total_Energy_ev -3142.97195

PM7_Electronic_Energy_ev -17982.48152

PM7_Dipole_Debye 3.93706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev 1.384

PM7_COSMO_Area_square_ang 223.68

PM7_COSMO_Volue_cubic_ang 240.06

PM7_Electron_Affinity_ev -1.384

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 12.186

PM7_Global_Hardness_ev 6.093

PM7_Global_Softness_ev 0.16412276382734287

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.52325

PM7_Electrophilicity_ev 1.8196849663548333

OPENEYE_Name (2~{R},3~{R},5~{R},6~{S})-heptane-1,2,3,4,5,6,7-heptol

SMILES 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](CO)O)O)O)O)O

InChI 1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

InChI_3D 1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:30cCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6,0,0;1,0,0;5,0,0;2,0,0;4,0,0;3,0,0;-1,0,0;7,0,0;1,1,0;5,1,0;2,-1,0;4,-1,0;3,1,0;0,-.5,0;0,.5,0;6,-.5,0;6,.5,0;1,-.5,0;5,-.5,0;2,.5,0;4,.5,0;3,-.5,0;-1.25,-.433,0;7.25,-.433,0;.567,1.25,0;5.433,1.25,0;1.567,-1.25,0;4.433,-1.25,0;2.567,1.25,0;

Duplicates ChEBI8029;ChEBI10017;ChEBI176747_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.sdf

Formula	C₇H₁₆O₇
MW	212.2
InChIKey	OXQKEKGBFMQTML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.51
logP	-4.2245
PSA	141.61
MR	43.8956
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.88181
PM7_Total_Energy_ev	-3142.97195
PM7_Electronic_Energy_ev	-17982.48152
PM7_Dipole_Debye	3.93706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	1.384
PM7_COSMO_Area_square_ang	223.68
PM7_COSMO_Volue_cubic_ang	240.06
PM7_Electron_Affinity_ev	-1.384
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	12.186
PM7_Global_Hardness_ev	6.093
PM7_Global_Softness_ev	0.16412276382734287
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.52325
PM7_Electrophilicity_ev	1.8196849663548333
OPENEYE_Name	(2~{R},3~{R},5~{R},6~{S})-heptane-1,2,3,4,5,6,7-heptol
SMILES	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](CO)O)O)O)O)O
InChI	1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2
InChI_3D	1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:30cCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6,0,0;1,0,0;5,0,0;2,0,0;4,0,0;3,0,0;-1,0,0;7,0,0;1,1,0;5,1,0;2,-1,0;4,-1,0;3,1,0;0,-.5,0;0,.5,0;6,-.5,0;6,.5,0;1,-.5,0;5,-.5,0;2,.5,0;4,.5,0;3,-.5,0;-1.25,-.433,0;7.25,-.433,0;.567,1.25,0;5.433,1.25,0;1.567,-1.25,0;4.433,-1.25,0;2.567,1.25,0;
Duplicates	ChEBI8029;ChEBI10017;ChEBI176747_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8029.sdf