CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191876_s0_t0 (105597)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey WSGFXVFLWVXTCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.6027

PSA 43.37

MR 58.695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.13389

PM7_Total_Energy_ev -2603.1637

PM7_Electronic_Energy_ev -15785.23598

PM7_Dipole_Debye 4.99198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 260.31

PM7_COSMO_Volue_cubic_ang 279.27

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 2.6690841593973036

OPENEYE_Name (3~{S})-3-[(~{E})-oct-2-enyl]tetrahydrofuran-2,5-dione

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

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

InChI 1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3

InChI_3D 1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+/t10-/m0/s1

AuxInfo 1/0/N:7,10,12,11,9,4,3,8,5,6,1,2,13,14,15/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s2s5;;s3s6;s4;s7;s9;s10s11;d1;d2;s1s2;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;3.6905,-.5761,0;3.998,-1.5276,0;;1.0015,0,0;8.887,-2.5751,0;2.7127,-.3666,0;4.9758,-1.7371,0;7.9092,-2.3656,0;5.9536,-1.9466,0;6.9314,-2.1561,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;4.0256,-.2051,0;3.6628,-1.8987,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;8.9918,-2.0862,0;8.7823,-3.064,0;9.3759,-2.6798,0;2.6079,-.8555,0;2.8174,.1223,0;5.0805,-1.2482,0;4.871,-2.226,0;7.8045,-2.8545,0;8.014,-1.8767,0;6.0583,-1.4577,0;5.8489,-2.4355,0;6.8267,-2.645,0;7.0361,-1.6672,0;

Duplicates ChEBI191876_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	WSGFXVFLWVXTCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.6027
PSA	43.37
MR	58.695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.13389
PM7_Total_Energy_ev	-2603.1637
PM7_Electronic_Energy_ev	-15785.23598
PM7_Dipole_Debye	4.99198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	260.31
PM7_COSMO_Volue_cubic_ang	279.27
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	2.6690841593973036
OPENEYE_Name	(3~{S})-3-[(~{E})-oct-2-enyl]tetrahydrofuran-2,5-dione
SMILES	C1(=O)CC(C(=O)O1)CC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C[C@H]1CC(=O)OC1=O
InChI	1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
InChI_3D	1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3/b7-6+/t10-/m0/s1
AuxInfo	1/0/N:7,10,12,11,9,4,3,8,5,6,1,2,13,14,15/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s2s5;;s3s6;s4;s7;s9;s10s11;d1;d2;s1s2;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;3.6905,-.5761,0;3.998,-1.5276,0;;1.0015,0,0;8.887,-2.5751,0;2.7127,-.3666,0;4.9758,-1.7371,0;7.9092,-2.3656,0;5.9536,-1.9466,0;6.9314,-2.1561,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;4.0256,-.2051,0;3.6628,-1.8987,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;8.9918,-2.0862,0;8.7823,-3.064,0;9.3759,-2.6798,0;2.6079,-.8555,0;2.8174,.1223,0;5.0805,-1.2482,0;4.871,-2.226,0;7.8045,-2.8545,0;8.014,-1.8767,0;6.0583,-1.4577,0;5.8489,-2.4355,0;6.8267,-2.645,0;7.0361,-1.6672,0;
Duplicates	ChEBI191876_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191876_s0_t0.sdf