CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181728_s0 (97158)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey DRHZNTAKNLCGTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.0976

PSA 66.76

MR 61.2926

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.85458

PM7_Total_Energy_ev -2953.07724

PM7_Electronic_Energy_ev -19022.32483

PM7_Dipole_Debye 4.67148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 280.07

PM7_COSMO_Volue_cubic_ang 300.24

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 11.493

PM7_Global_Hardness_ev 5.7465

PM7_Global_Softness_ev 0.17401896806751935

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.436625

PM7_Electrophilicity_ev 2.1203369224745496

OPENEYE_Name (3~{R},5~{S})-5-(hydroxymethyl)-3-[(1~{S})-1-hydroxy-5-methyl-hexyl]tetrahydrofuran-2-one

SMILES C1(=O)C(CC(O1)CO)C(CCCC(C)C)O

Canonical_SMILES OC[C@@H]1C[C@@H](C(=O)O1)[C@H](CCCC(C)C)O

InChI 1/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3

InChI_3D 1S/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m0/s1

AuxInfo 1/0/N:5,6,8,10,9,2,7,12,4,3,11,1,15,16,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;;s4;;s8;s8;s3s9;s5s6s10;d1;s1s4;s7;s11;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.4024,-3.7711,0;2.2933,-2.6729,0;1.1884,2.4664,0;-.6905,-2.9838,0;-.7942,-1.9892,0;.3041,-2.8802,0;-.8978,-.9946,0;1.2987,-2.7765,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6893,3.3319,0;-1.8925,-1.0983,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;1.8997,-3.7193,0;.9051,-3.823,0;1.4542,-4.2684,0;2.3451,-3.1702,0;2.2415,-2.1756,0;2.7906,-2.621,0;.7557,2.7169,0;1.6212,2.216,0;-.6387,-3.4811,0;-1.1878,-3.0357,0;-.2969,-1.9374,0;-1.2915,-2.0411,0;.2523,-2.3829,0;.3559,-3.3775,0;-.4005,-.9428,0;1.2469,-2.2792,0;1.4398,3.7652,0;-2.186,-.6935,0;

Duplicates ChEBI181728_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	DRHZNTAKNLCGTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.0976
PSA	66.76
MR	61.2926
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.85458
PM7_Total_Energy_ev	-2953.07724
PM7_Electronic_Energy_ev	-19022.32483
PM7_Dipole_Debye	4.67148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	280.07
PM7_COSMO_Volue_cubic_ang	300.24
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	11.493
PM7_Global_Hardness_ev	5.7465
PM7_Global_Softness_ev	0.17401896806751935
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.436625
PM7_Electrophilicity_ev	2.1203369224745496
OPENEYE_Name	(3~{R},5~{S})-5-(hydroxymethyl)-3-[(1~{S})-1-hydroxy-5-methyl-hexyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(CC(O1)CO)C(CCCC(C)C)O
Canonical_SMILES	OC[C@@H]1C[C@@H](C(=O)O1)[C@H](CCCC(C)C)O
InChI	1/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3
InChI_3D	1S/C12H22O4/c1-8(2)4-3-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m0/s1
AuxInfo	1/0/N:5,6,8,10,9,2,7,12,4,3,11,1,15,16,13,14/E:(1,2)/rA:38cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;;s4;;s8;s8;s3s9;s5s6s10;d1;s1s4;s7;s11;s2;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:-1.308,.9518,0;;-1.0015,0,0;.3118,.9518,0;1.4024,-3.7711,0;2.2933,-2.6729,0;1.1884,2.4664,0;-.6905,-2.9838,0;-.7942,-1.9892,0;.3041,-2.8802,0;-.8978,-.9946,0;1.2987,-2.7765,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6893,3.3319,0;-1.8925,-1.0983,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;1.8997,-3.7193,0;.9051,-3.823,0;1.4542,-4.2684,0;2.3451,-3.1702,0;2.2415,-2.1756,0;2.7906,-2.621,0;.7557,2.7169,0;1.6212,2.216,0;-.6387,-3.4811,0;-1.1878,-3.0357,0;-.2969,-1.9374,0;-1.2915,-2.0411,0;.2523,-2.3829,0;.3559,-3.3775,0;-.4005,-.9428,0;1.2469,-2.2792,0;1.4398,3.7652,0;-2.186,-.6935,0;
Duplicates	ChEBI181728_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181728_s0.sdf