CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30975 (9022)

Formula C₇H₁₄O₄

MW 162.19

InChIKey NFQHDCDVJNGLLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP -0.6679

PSA 66.76

MR 39.3716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.57831

PM7_Total_Energy_ev -2229.7462

PM7_Electronic_Energy_ev -11590.1859

PM7_Dipole_Debye 3.48504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 200

PM7_COSMO_Volue_cubic_ang 208.92

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 2.4246394290344107

OPENEYE_Name (2~{R},3~{S},5~{R})-2,5-dihydroxy-3-methoxy-hexanal

SMILES C(=O)C(C(CC(C)O)OC)O

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

InChI 1/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3

InChI_3D 1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1

AuxInfo 1/0/N:2,3,4,1,6,5,7,8,10,9,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4s5;d1;s5;s6;s3s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s9;s10;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;.799,-1.116,0;-3.299,-3.2141,0;

Duplicates ChEBI30975

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.sdf

Formula	C₇H₁₄O₄
MW	162.19
InChIKey	NFQHDCDVJNGLLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	-0.6679
PSA	66.76
MR	39.3716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.57831
PM7_Total_Energy_ev	-2229.7462
PM7_Electronic_Energy_ev	-11590.1859
PM7_Dipole_Debye	3.48504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	200
PM7_COSMO_Volue_cubic_ang	208.92
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	2.4246394290344107
OPENEYE_Name	(2~{R},3~{S},5~{R})-2,5-dihydroxy-3-methoxy-hexanal
SMILES	C(=O)C(C(CC(C)O)OC)O
Canonical_SMILES	CO[C@H]([C@H](C=O)O)C[C@H](O)C
InChI	1/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3
InChI_3D	1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1
AuxInfo	1/0/N:2,3,4,1,6,5,7,8,10,9,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4s5;d1;s5;s6;s3s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s9;s10;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;.799,-1.116,0;-3.299,-3.2141,0;
Duplicates	ChEBI30975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30975.sdf