CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181518_s0 (97041)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey KWEIJKWXQKCOKC-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 2

Chiral_Centers 4

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 -202.29345

PM7_Total_Energy_ev -2953.06395

PM7_Electronic_Energy_ev -18977.84867

PM7_Dipole_Debye 4.05194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 276.98

PM7_COSMO_Volue_cubic_ang 300.27

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 11.465

PM7_Global_Hardness_ev 5.7325

PM7_Global_Softness_ev 0.17444395987788922

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.433125

PM7_Electrophilicity_ev 2.1212117095508067

OPENEYE_Name (3~{R},5~{S})-5-(hydroxymethyl)-3-[(1~{S},4~{R})-1-hydroxy-4-methyl-hexyl]tetrahydrofuran-2-one

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

Canonical_SMILES CC[C@H](CC[C@@H]([C@H]1C[C@H](OC1=O)CO)O)C

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

InChI_3D 1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1

AuxInfo 1/0/N:5,6,8,10,9,2,7,12,4,3,11,1,15,16,13,14/rA:38cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;;s4;s5;;s9;s3s9;s6s8s10;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;-.3018,-6.7136,0;.4855,-4.6208,0;1.1884,2.4664,0;-.4055,-5.719,0;-.7164,-2.7352,0;-.6128,-3.7298,0;-.8201,-1.7406,0;-.5091,-4.7244,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6893,3.3319,0;-1.8147,-1.8442,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.1955,-6.6618,0;-.7991,-6.7655,0;-.25,-7.2109,0;.4337,-4.1234,0;.5373,-5.1181,0;.9828,-4.5689,0;.7557,2.7169,0;1.6212,2.216,0;.0918,-5.6672,0;-.9028,-5.7709,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.1155,-3.678,0;-1.1101,-3.7816,0;-.3228,-1.6887,0;-1.0064,-4.7762,0;1.4398,3.7652,0;-2.1082,-1.4395,0;

Duplicates ChEBI181518_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	KWEIJKWXQKCOKC-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	2
Chiral_Centers	4
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	-202.29345
PM7_Total_Energy_ev	-2953.06395
PM7_Electronic_Energy_ev	-18977.84867
PM7_Dipole_Debye	4.05194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	276.98
PM7_COSMO_Volue_cubic_ang	300.27
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	11.465
PM7_Global_Hardness_ev	5.7325
PM7_Global_Softness_ev	0.17444395987788922
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.433125
PM7_Electrophilicity_ev	2.1212117095508067
OPENEYE_Name	(3~{R},5~{S})-5-(hydroxymethyl)-3-[(1~{S},4~{R})-1-hydroxy-4-methyl-hexyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(CC(O1)CO)C(CCC(C)CC)O
Canonical_SMILES	CC[C@H](CC[C@@H]([C@H]1C[C@H](OC1=O)CO)O)C
InChI	1/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3
InChI_3D	1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3/t8-,9+,10-,11+/m1/s1
AuxInfo	1/0/N:5,6,8,10,9,2,7,12,4,3,11,1,15,16,13,14/rA:38cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;;;s4;s5;;s9;s3s9;s6s8s10;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;-.3018,-6.7136,0;.4855,-4.6208,0;1.1884,2.4664,0;-.4055,-5.719,0;-.7164,-2.7352,0;-.6128,-3.7298,0;-.8201,-1.7406,0;-.5091,-4.7244,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6893,3.3319,0;-1.8147,-1.8442,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.1955,-6.6618,0;-.7991,-6.7655,0;-.25,-7.2109,0;.4337,-4.1234,0;.5373,-5.1181,0;.9828,-4.5689,0;.7557,2.7169,0;1.6212,2.216,0;.0918,-5.6672,0;-.9028,-5.7709,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-.1155,-3.678,0;-1.1101,-3.7816,0;-.3228,-1.6887,0;-1.0064,-4.7762,0;1.4398,3.7652,0;-2.1082,-1.4395,0;
Duplicates	ChEBI181518_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181518_s0.sdf