CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13022_t1 (4851)

Formula C₆H₁₂O₆

MW 180.16

InChIKey GZCGUPFRVQAUEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP -3.3788

PSA 118.22

MR 36.965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.03159

PM7_Total_Energy_ev -2670.44346

PM7_Electronic_Energy_ev -13774.99734

PM7_Dipole_Debye 5.22306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 191.42

PM7_COSMO_Volue_cubic_ang 203.41

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 2.5278161771904064

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2,3,4,5,6-pentahydroxyhexanal

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

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

InChI 1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2

InChI_3D 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1

AuxInfo 1/0/N:2,3,1,5,4,6,8,9,7,11,10,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;s1;d2;s3;s4;s5;s6;s1;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-5,0,0;-1,1,0;-3,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-3,-.5,0;-2,.5,0;.433,-1.25,0;-5.25,-.433,0;-.567,1.25,0;-3.433,1.25,0;-1.567,-1.25,0;

Duplicates ChEBI13022_t1;ChEBI13172_t1;ChEBI17118;ChEBI27605_t1;ChEBI31357_m1_s0;ChEBI37617;ChEBI37626;ChEBI37675;ChEBI37681;ChEBI37695;ChEBI37701;ChEBI37724_t1;ChEBI37746;ChEBI40822;ChEBI47693_t1;ChEBI68461;ChEBI86058;ChEBI134275_t1;ChEBI134625;ChEBI145026_t1;ChEBI147973;ChEBI151298;ChEBI188986

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	GZCGUPFRVQAUEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	-3.3788
PSA	118.22
MR	36.965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.03159
PM7_Total_Energy_ev	-2670.44346
PM7_Electronic_Energy_ev	-13774.99734
PM7_Dipole_Debye	5.22306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	191.42
PM7_COSMO_Volue_cubic_ang	203.41
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	2.5278161771904064
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2,3,4,5,6-pentahydroxyhexanal
SMILES	C(C=O)(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
InChI	1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
InChI_3D	1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1
AuxInfo	1/0/N:2,3,1,5,4,6,8,9,7,11,10,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;s1;d2;s3;s4;s5;s6;s1;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-5,0,0;-1,1,0;-3,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-3,-.5,0;-2,.5,0;.433,-1.25,0;-5.25,-.433,0;-.567,1.25,0;-3.433,1.25,0;-1.567,-1.25,0;
Duplicates	ChEBI13022_t1;ChEBI13172_t1;ChEBI17118;ChEBI27605_t1;ChEBI31357_m1_s0;ChEBI37617;ChEBI37626;ChEBI37675;ChEBI37681;ChEBI37695;ChEBI37701;ChEBI37724_t1;ChEBI37746;ChEBI40822;ChEBI47693_t1;ChEBI68461;ChEBI86058;ChEBI134275_t1;ChEBI134625;ChEBI145026_t1;ChEBI147973;ChEBI151298;ChEBI188986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13022_t1.sdf