CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179303_s0 (95312)

Formula C₆H₁₂O₂

MW 116.16

InChIKey YRMUTQRWVGDUBW-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 5

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 0.55

logP 0.7364

PSA 37.3

MR 32.3178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.57945

PM7_Total_Energy_ev -1489.8413

PM7_Electronic_Energy_ev -6633.41259

PM7_Dipole_Debye 3.67143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 168.56

PM7_COSMO_Volue_cubic_ang 161.61

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 10.755

PM7_Global_Hardness_ev 5.3775

PM7_Global_Softness_ev 0.18596001859600186

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.344375

PM7_Electrophilicity_ev 2.074519037656904

OPENEYE_Name (5~{R})-5-hydroxyhexanal

SMILES C(=O)CCCC(C)O

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

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

InChI_3D 1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:2,4,3,5,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-1.134,-3.9641,0;-.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;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;

Duplicates ChEBI179303_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	YRMUTQRWVGDUBW-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	5
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	0.55
logP	0.7364
PSA	37.3
MR	32.3178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.57945
PM7_Total_Energy_ev	-1489.8413
PM7_Electronic_Energy_ev	-6633.41259
PM7_Dipole_Debye	3.67143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	168.56
PM7_COSMO_Volue_cubic_ang	161.61
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	10.755
PM7_Global_Hardness_ev	5.3775
PM7_Global_Softness_ev	0.18596001859600186
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.344375
PM7_Electrophilicity_ev	2.074519037656904
OPENEYE_Name	(5~{R})-5-hydroxyhexanal
SMILES	C(=O)CCCC(C)O
Canonical_SMILES	O=CCCC[C@H](O)C
InChI	1/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3
InChI_3D	1S/C6H12O2/c1-6(8)4-2-3-5-7/h5-6,8H,2-4H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:2,4,3,5,1,6,7,8/rA:20cCCCCCCOOHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s6;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-1.134,-3.9641,0;-.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;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;
Duplicates	ChEBI179303_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179303_s0.sdf