CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189353 (103596)

Formula C₁₉H₃₂O₄

MW 324.46

InChIKey XIHGDBYGUWEHCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.4986

PSA 55.76

MR 93.9168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.21281

PM7_Total_Energy_ev -3946.72924

PM7_Electronic_Energy_ev -33501.80782

PM7_Dipole_Debye 8.3992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 356.67

PM7_COSMO_Volue_cubic_ang 443.96

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.712790748093198

OPENEYE_Name (2~{R},3~{R})-3-ethyl-2-[(~{E},2~{R},3~{S},4~{R},5~{S})-2-hydroxy-4-methoxy-3,5-dimethyl-non-7-enyl]-2,3-dihydropyran-6-one

SMILES C1=CC(C(OC1=O)CC(C(C)C(C(C)CC=CC)OC)O)CC

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

InChI 1/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3

InChI_3D 1S/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,4,14,5,13,2,1,15,16,17,6,18,7,3,19,22,20,23,21/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s6;s4;;;;;s5;s6s9;s7;s10s13;s11;s15s17;s16s17;d3;s3s7;s18;s12s19;s1;s2;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.5323,8.9446,0;3.5468,8.7748,0;.8675,.4975,0;.8675,1.5027,0;5.172,8.176,0;1.8031,-2.0885,0;1.917,7.2439,0;1.2256,5.3672,0;4.3863,5.2684,0;3.2011,7.8365,0;1.4629,-1.1481,0;1.4725,3.1448,0;2.8554,6.8982,0;2.1639,5.0215,0;1.8182,4.0831,0;2.5096,5.9598,0;-1.735,2.0001,0;0,2.0104,0;2.7566,3.7374,0;3.448,5.6141,0;-1.3001,.2469,0;0,-.5,0;4.7051,9.4138,0;3.2269,9.1591,0;1.36,.5838,0;1.3597,1.4149,0;4.7878,7.8562,0;5.5563,8.4959,0;5.4919,7.7918,0;1.3329,-2.2586,0;2.2732,-1.9184,0;1.9732,-2.5586,0;1.7442,6.7747,0;2.0899,7.713,0;1.4478,7.4167,0;1.3984,5.8364,0;1.0527,4.898,0;.7564,5.54,0;4.2135,4.7992,0;4.5592,5.7376,0;4.8555,5.0955,0;3.6702,7.6636,0;2.7319,8.0094,0;1.933,-.978,0;.9927,-1.3182,0;1.9417,2.9719,0;1.0033,3.3177,0;3.3245,6.7253,0;2.6331,4.8486,0;1.349,4.256,0;2.0405,6.1327,0;2.8414,3.2447,0;

Duplicates ChEBI189353

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.sdf

Formula	C₁₉H₃₂O₄
MW	324.46
InChIKey	XIHGDBYGUWEHCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.4986
PSA	55.76
MR	93.9168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.21281
PM7_Total_Energy_ev	-3946.72924
PM7_Electronic_Energy_ev	-33501.80782
PM7_Dipole_Debye	8.3992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	356.67
PM7_COSMO_Volue_cubic_ang	443.96
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.712790748093198
OPENEYE_Name	(2~{R},3~{R})-3-ethyl-2-[(~{E},2~{R},3~{S},4~{R},5~{S})-2-hydroxy-4-methoxy-3,5-dimethyl-non-7-enyl]-2,3-dihydropyran-6-one
SMILES	C1=CC(C(OC1=O)CC(C(C)C(C(C)CC=CC)OC)O)CC
Canonical_SMILES	C/C=C/C[C@@H]([C@H]([C@H]([C@@H](C[C@H]1OC(=O)C=C[C@H]1CC)O)C)OC)C
InChI	1/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3
InChI_3D	1S/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,4,14,5,13,2,1,15,16,17,6,18,7,3,19,22,20,23,21/rA:55cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s6;s4;;;;;s5;s6s9;s7;s10s13;s11;s15s17;s16s17;d3;s3s7;s18;s12s19;s1;s2;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.5323,8.9446,0;3.5468,8.7748,0;.8675,.4975,0;.8675,1.5027,0;5.172,8.176,0;1.8031,-2.0885,0;1.917,7.2439,0;1.2256,5.3672,0;4.3863,5.2684,0;3.2011,7.8365,0;1.4629,-1.1481,0;1.4725,3.1448,0;2.8554,6.8982,0;2.1639,5.0215,0;1.8182,4.0831,0;2.5096,5.9598,0;-1.735,2.0001,0;0,2.0104,0;2.7566,3.7374,0;3.448,5.6141,0;-1.3001,.2469,0;0,-.5,0;4.7051,9.4138,0;3.2269,9.1591,0;1.36,.5838,0;1.3597,1.4149,0;4.7878,7.8562,0;5.5563,8.4959,0;5.4919,7.7918,0;1.3329,-2.2586,0;2.2732,-1.9184,0;1.9732,-2.5586,0;1.7442,6.7747,0;2.0899,7.713,0;1.4478,7.4167,0;1.3984,5.8364,0;1.0527,4.898,0;.7564,5.54,0;4.2135,4.7992,0;4.5592,5.7376,0;4.8555,5.0955,0;3.6702,7.6636,0;2.7319,8.0094,0;1.933,-.978,0;.9927,-1.3182,0;1.9417,2.9719,0;1.0033,3.3177,0;3.3245,6.7253,0;2.6331,4.8486,0;1.349,4.256,0;2.0405,6.1327,0;2.8414,3.2447,0;
Duplicates	ChEBI189353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189353.sdf