CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30941 (9005)

Formula C₆H₁₂O₃

MW 132.16

InChIKey XXIHHRIZGBRENI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP -0.2928

PSA 57.53

MR 33.4796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.47711

PM7_Total_Energy_ev -1785.09564

PM7_Electronic_Energy_ev -8277.04117

PM7_Dipole_Debye 1.81419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev 0.57

PM7_COSMO_Area_square_ang 173.76

PM7_COSMO_Volue_cubic_ang 171.41

PM7_Electron_Affinity_ev -0.57

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 10.779

PM7_Global_Hardness_ev 5.3895

PM7_Global_Softness_ev 0.18554596901382317

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.347375

PM7_Electrophilicity_ev 2.1548919426662954

OPENEYE_Name (4~{S},5~{R})-4,5-dihydroxyhexanal

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

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

InChI 1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3

InChI_3D 1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s8;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-1.134,-4.4641,0;-2.366,-1.5981,0;

Duplicates ChEBI30941;ChEBI32485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	XXIHHRIZGBRENI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	-0.2928
PSA	57.53
MR	33.4796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.47711
PM7_Total_Energy_ev	-1785.09564
PM7_Electronic_Energy_ev	-8277.04117
PM7_Dipole_Debye	1.81419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	0.57
PM7_COSMO_Area_square_ang	173.76
PM7_COSMO_Volue_cubic_ang	171.41
PM7_Electron_Affinity_ev	-0.57
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	10.779
PM7_Global_Hardness_ev	5.3895
PM7_Global_Softness_ev	0.18554596901382317
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.347375
PM7_Electrophilicity_ev	2.1548919426662954
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxyhexanal
SMILES	C(=O)CCC(C(C)O)O
Canonical_SMILES	C[C@H]([C@H](CCC=O)O)O
InChI	1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3
InChI_3D	1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s8;s9;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-1.134,-4.4641,0;-2.366,-1.5981,0;
Duplicates	ChEBI30941;ChEBI32485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30941.sdf