CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30983 (9027)

Formula C₇H₁₄O₅

MW 178.18

InChIKey AWWDAEYRNORHRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.9611

PSA 97.99

MR 40.6482

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.85758

PM7_Total_Energy_ev -2525.32007

PM7_Electronic_Energy_ev -13873.97712

PM7_Dipole_Debye 4.95195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 196.03

PM7_COSMO_Volue_cubic_ang 213.93

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 2.2322573656845752

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-3-methyl-hexanal

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

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

InChI 1/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3

InChI_3D 1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1

AuxInfo 1/0/N:2,3,1,5,4,6,7,8,10,9,11,12/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s4s6;d1;s4;s5;s6;s7;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;1.5981,-3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-1.366,-.366,0;1.2321,-1.866,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;.4821,-3.1651,0;.116,-1.799,0;-1.366,.134,0;1.7321,-1.866,0;-.384,-3.5311,0;-2.299,-1.4821,0;

Duplicates ChEBI30983

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.sdf

Formula	C₇H₁₄O₅
MW	178.18
InChIKey	AWWDAEYRNORHRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.9611
PSA	97.99
MR	40.6482
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.85758
PM7_Total_Energy_ev	-2525.32007
PM7_Electronic_Energy_ev	-13873.97712
PM7_Dipole_Debye	4.95195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	196.03
PM7_COSMO_Volue_cubic_ang	213.93
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	2.2322573656845752
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-3-methyl-hexanal
SMILES	C(=O)C(C(C)(C(C(C)O)O)O)O
Canonical_SMILES	O=C[C@H]([C@]([C@@H]([C@H](O)C)O)(O)C)O
InChI	1/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3
InChI_3D	1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1
AuxInfo	1/0/N:2,3,1,5,4,6,7,8,10,9,11,12/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s4s6;d1;s4;s5;s6;s7;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;1.5981,-3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-1.366,-.366,0;1.2321,-1.866,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;.4821,-3.1651,0;.116,-1.799,0;-1.366,.134,0;1.7321,-1.866,0;-.384,-3.5311,0;-2.299,-1.4821,0;
Duplicates	ChEBI30983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30983.sdf