CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37553_t1 (12114)

Formula C₆H₁₂O₃

MW 132.16

InChIKey CVDSVJOKNIARNG-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 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP -0.0272

PSA 46.53

MR 33.4028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.54027

PM7_Total_Energy_ev -1784.49646

PM7_Electronic_Energy_ev -8068.91477

PM7_Dipole_Debye 3.32814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 182.11

PM7_COSMO_Volue_cubic_ang 171.38

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 2.420676474820144

OPENEYE_Name (2~{S})-2-hydroxy-3-propoxy-propanal

SMILES C(C=O)(COCCC)O

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

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

InChI_3D 1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h4,6,8H,2-3,5H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:2,5,6,3,4,1,8,7,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s5;s1;d3;s4s6;s1;s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-3,2,0;1,0,0;-1,0,0;-3,1,0;-3,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-3.5,2,0;-2.5,2,0;-3,2.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;-2.5,1,0;-3.5,1,0;-3.5,0,0;-3,-.5,0;.433,-1.25,0;

Duplicates ChEBI37553_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	CVDSVJOKNIARNG-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	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	-0.0272
PSA	46.53
MR	33.4028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.54027
PM7_Total_Energy_ev	-1784.49646
PM7_Electronic_Energy_ev	-8068.91477
PM7_Dipole_Debye	3.32814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	182.11
PM7_COSMO_Volue_cubic_ang	171.38
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	2.420676474820144
OPENEYE_Name	(2~{S})-2-hydroxy-3-propoxy-propanal
SMILES	C(C=O)(COCCC)O
Canonical_SMILES	CCCOC[C@@H](C=O)O
InChI	1/C6H12O3/c1-2-3-9-5-6(8)4-7/h4,6,8H,2-3,5H2,1H3
InChI_3D	1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h4,6,8H,2-3,5H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:2,5,6,3,4,1,8,7,9/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;s1;s1;s2;s5;s1;d3;s4s6;s1;s2;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-3,2,0;1,0,0;-1,0,0;-3,1,0;-3,0,0;0,-1,0;1.5,-.866,0;-2,0,0;0,.5,0;-3.5,2,0;-2.5,2,0;-3,2.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;-2.5,1,0;-3.5,1,0;-3.5,0,0;-3,-.5,0;.433,-1.25,0;
Duplicates	ChEBI37553_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37553_t1.sdf