CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180326_s0 (96195)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey GNPDQWWIALTIDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.0233

PSA 46.53

MR 55.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.46573

PM7_Total_Energy_ev -2508.11619

PM7_Electronic_Energy_ev -15082.74651

PM7_Dipole_Debye 4.17438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.595

PM7_LUMO_Energy_ev 1.024

PM7_COSMO_Area_square_ang 259.97

PM7_COSMO_Volue_cubic_ang 268.63

PM7_Electron_Affinity_ev -1.024

PM7_Ionization_Energy_ev 10.595

PM7_Energy_Gap_ev 11.619

PM7_Global_Hardness_ev 5.8095

PM7_Global_Softness_ev 0.17213185299939754

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.452375

PM7_Electrophilicity_ev 1.970996664945348

OPENEYE_Name (5~{S})-5-[(2~{S})-2-hydroxyheptyl]tetrahydrofuran-2-one

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

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

InChI 1/C11H20O3/c1-2-3-4-5-9(12)8-10-6-7-11(13)14-10/h9-10,12H,2-8H2,1H3

InChI_3D 1S/C11H20O3/c1-2-3-4-5-9(12)8-10-6-7-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1

AuxInfo 1/0/N:5,7,8,9,10,3,2,6,11,4,1,14,12,13/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s9;s6s10;d1;s1s4;s11;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;2.1899,2.4664,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;3.5563,2.831,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.6282,7.4089,0;4.7627,7.9098,0;5.4459,8.0921,0;1.7572,2.7169,0;2.6227,2.216,0;4.2618,7.0443,0;5.1273,6.5434,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.5558,2.331,0;

Duplicates ChEBI180326_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	GNPDQWWIALTIDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.0233
PSA	46.53
MR	55.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.46573
PM7_Total_Energy_ev	-2508.11619
PM7_Electronic_Energy_ev	-15082.74651
PM7_Dipole_Debye	4.17438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.595
PM7_LUMO_Energy_ev	1.024
PM7_COSMO_Area_square_ang	259.97
PM7_COSMO_Volue_cubic_ang	268.63
PM7_Electron_Affinity_ev	-1.024
PM7_Ionization_Energy_ev	10.595
PM7_Energy_Gap_ev	11.619
PM7_Global_Hardness_ev	5.8095
PM7_Global_Softness_ev	0.17213185299939754
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.452375
PM7_Electrophilicity_ev	1.970996664945348
OPENEYE_Name	(5~{S})-5-[(2~{S})-2-hydroxyheptyl]tetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](C[C@@H]1CCC(=O)O1)O
InChI	1/C11H20O3/c1-2-3-4-5-9(12)8-10-6-7-11(13)14-10/h9-10,12H,2-8H2,1H3
InChI_3D	1S/C11H20O3/c1-2-3-4-5-9(12)8-10-6-7-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
AuxInfo	1/0/N:5,7,8,9,10,3,2,6,11,4,1,14,12,13/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s7;s8;s9;s6s10;d1;s1s4;s11;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;5.1954,7.6594,0;2.1899,2.4664,0;4.6945,6.7939,0;4.1936,5.9284,0;3.6927,5.0629,0;3.1918,4.1974,0;2.6908,3.3319,0;-1.2577,1.2604,0;.5008,1.5426,0;3.5563,2.831,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;5.6282,7.4089,0;4.7627,7.9098,0;5.4459,8.0921,0;1.7572,2.7169,0;2.6227,2.216,0;4.2618,7.0443,0;5.1273,6.5434,0;3.7609,6.1788,0;4.6263,5.6779,0;3.2599,5.3134,0;4.1254,4.8124,0;2.759,4.4479,0;3.6245,3.9469,0;2.2581,3.5824,0;3.5558,2.331,0;
Duplicates	ChEBI180326_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180326_s0.sdf