CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI111 (12)

Formula C₇H₁₄O₆

MW 194.18

InChIKey DSCFFEYYQKSRSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP -3.1805

PSA 110.38

MR 40.543

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.187

PM7_Total_Energy_ev -2820.70484

PM7_Electronic_Energy_ev -16074.97772

PM7_Dipole_Debye 3.01387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.383

PM7_LUMO_Energy_ev 1.215

PM7_COSMO_Area_square_ang 198.7

PM7_COSMO_Volue_cubic_ang 216.21

PM7_Electron_Affinity_ev -1.215

PM7_Ionization_Energy_ev 10.383

PM7_Energy_Gap_ev 11.598

PM7_Global_Hardness_ev 5.799

PM7_Global_Softness_ev 0.1724435247456458

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.44975

PM7_Electrophilicity_ev 1.8117827211588204

OPENEYE_Name (1~{R},2~{S},4~{S},5~{R})-6-methoxycyclohexane-1,2,3,4,5-pentol

SMILES C1(C(C(C(C(C1O)O)OC)O)O)O

Canonical_SMILES CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3

InChI_3D 1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(3,4)(5,6)(9,10)(11,12)/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2886,3.54,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-.6443,2.7752,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;

Duplicates ChEBI111;ChEBI15975;ChEBI18173;ChEBI18266;ChEBI18427;ChEBI28310;ChEBI28548;ChEBI28762;ChEBI37209;ChEBI170050;ChEBI172909;ChEBI179104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	DSCFFEYYQKSRSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	-3.1805
PSA	110.38
MR	40.543
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.187
PM7_Total_Energy_ev	-2820.70484
PM7_Electronic_Energy_ev	-16074.97772
PM7_Dipole_Debye	3.01387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.383
PM7_LUMO_Energy_ev	1.215
PM7_COSMO_Area_square_ang	198.7
PM7_COSMO_Volue_cubic_ang	216.21
PM7_Electron_Affinity_ev	-1.215
PM7_Ionization_Energy_ev	10.383
PM7_Energy_Gap_ev	11.598
PM7_Global_Hardness_ev	5.799
PM7_Global_Softness_ev	0.1724435247456458
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.44975
PM7_Electrophilicity_ev	1.8117827211588204
OPENEYE_Name	(1~{R},2~{S},4~{S},5~{R})-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES	C1(C(C(C(C(C1O)O)OC)O)O)O
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3
InChI_3D	1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(3,4)(5,6)(9,10)(11,12)/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;s6s7;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2886,3.54,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-.6443,2.7752,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
Duplicates	ChEBI111;ChEBI15975;ChEBI18173;ChEBI18266;ChEBI18427;ChEBI28310;ChEBI28548;ChEBI28762;ChEBI37209;ChEBI170050;ChEBI172909;ChEBI179104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI111.sdf