CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179300_s0 (95309)

Formula C₆H₁₂O₂

MW 116.16

InChIKey JVDKSPFKTRMHMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.7364

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.66583

PM7_Total_Energy_ev -1489.92946

PM7_Electronic_Energy_ev -6678.94059

PM7_Dipole_Debye 3.73855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev 0.563

PM7_COSMO_Area_square_ang 168.1

PM7_COSMO_Volue_cubic_ang 161.72

PM7_Electron_Affinity_ev -0.563

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 10.734

PM7_Global_Hardness_ev 5.367

PM7_Global_Softness_ev 0.1863238308179616

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.34175

PM7_Electrophilicity_ev 2.1500294391652695

OPENEYE_Name (3~{S})-3-hydroxyhexanal

SMILES C(=O)CC(CCC)O

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

InChI 1/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3

InChI_3D 1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:2,4,5,3,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;d1;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.134,-2.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI179300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	JVDKSPFKTRMHMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.7364
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.66583
PM7_Total_Energy_ev	-1489.92946
PM7_Electronic_Energy_ev	-6678.94059
PM7_Dipole_Debye	3.73855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	0.563
PM7_COSMO_Area_square_ang	168.1
PM7_COSMO_Volue_cubic_ang	161.72
PM7_Electron_Affinity_ev	-0.563
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	10.734
PM7_Global_Hardness_ev	5.367
PM7_Global_Softness_ev	0.1863238308179616
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.34175
PM7_Electrophilicity_ev	2.1500294391652695
OPENEYE_Name	(3~{S})-3-hydroxyhexanal
SMILES	C(=O)CC(CCC)O
Canonical_SMILES	CCC[C@@H](CC=O)O
InChI	1/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChI_3D	1S/C6H12O2/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:2,4,5,3,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s4;s3s5;d1;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.134,-2.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI179300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179300_s0.sdf