CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183455_s0 (98266)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey STXXJRAORSDCEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

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 0.32

logP 0.604

PSA 66.76

MR 51.6786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.40867

PM7_Total_Energy_ev -2653.428

PM7_Electronic_Energy_ev -15427.40684

PM7_Dipole_Debye 4.62964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.413

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 247.06

PM7_COSMO_Volue_cubic_ang 256.89

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 10.413

PM7_Energy_Gap_ev 11.193

PM7_Global_Hardness_ev 5.5965

PM7_Global_Softness_ev 0.17868310551237382

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.399125

PM7_Electrophilicity_ev 2.072605400696864

OPENEYE_Name (5~{R})-5-[(2~{S},5~{S})-2,5-dihydroxyhexyl]tetrahydrofuran-2-one

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

Canonical_SMILES C[C@@H](CC[C@@H](C[C@H]1CCC(=O)O1)O)O

InChI 1/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3

InChI_3D 1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9+/m0/s1

AuxInfo 1/0/N:5,7,8,3,2,6,9,10,4,1,13,14,11,12/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;;s7;s5s7;s6s8;d1;s1s4;s9;s10;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;4.1936,5.9284,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;5.0591,5.4275,0;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.2618,7.0443,0;5.1273,6.5434,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;3.7609,6.1788,0;3.1236,3.0814,0;5.4924,5.677,0;1.3921,3.5833,0;

Duplicates ChEBI183455_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	STXXJRAORSDCEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
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	0.32
logP	0.604
PSA	66.76
MR	51.6786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.40867
PM7_Total_Energy_ev	-2653.428
PM7_Electronic_Energy_ev	-15427.40684
PM7_Dipole_Debye	4.62964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.413
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	247.06
PM7_COSMO_Volue_cubic_ang	256.89
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	10.413
PM7_Energy_Gap_ev	11.193
PM7_Global_Hardness_ev	5.5965
PM7_Global_Softness_ev	0.17868310551237382
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.399125
PM7_Electrophilicity_ev	2.072605400696864
OPENEYE_Name	(5~{R})-5-[(2~{S},5~{S})-2,5-dihydroxyhexyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CC(CCC(C)O)O
Canonical_SMILES	C[C@@H](CC[C@@H](C[C@H]1CCC(=O)O1)O)O
InChI	1/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3
InChI_3D	1S/C10H18O4/c1-7(11)2-3-8(12)6-9-4-5-10(13)14-9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9+/m0/s1
AuxInfo	1/0/N:5,7,8,3,2,6,9,10,4,1,13,14,11,12/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;;s7;s5s7;s6s8;d1;s1s4;s9;s10;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;4.6945,6.7939,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;4.1936,5.9284,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;5.0591,5.4275,0;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;4.2618,7.0443,0;5.1273,6.5434,0;4.945,7.2266,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;3.7609,6.1788,0;3.1236,3.0814,0;5.4924,5.677,0;1.3921,3.5833,0;
Duplicates	ChEBI183455_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183455_s0.sdf