CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI756 (186)

Formula C₁₆H₂₀O₆

MW 308.33

InChIKey ILMHTGUGRLGMCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.8137

PSA 100.9

MR 77.8586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.35412

PM7_Total_Energy_ev -4006.21413

PM7_Electronic_Energy_ev -30491.24561

PM7_Dipole_Debye 4.7786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 296.22

PM7_COSMO_Volue_cubic_ang 365.41

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.9585

PM7_Electronigativity_ev 5.9585

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 4.245333283510702

OPENEYE_Name (4~{R},5~{S},8~{S},9~{Z})-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4~{H}-cyclonona[c]furan-1,3,6-trione

SMILES C12=C(C(=O)OC1=O)C(C(C(=O)CC(C(=CC)C2)O)O)CCC

Canonical_SMILES CCC[C@H]1[C@H](O)C(=O)C[C@@H](/C(=CC)/CC2=C1C(=O)OC2=O)O

InChI 1/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3

InChI_3D 1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1

AuxInfo 1/0/N:14,13,16,7,15,8,9,5,10,1,11,6,2,12,3,4,21,19,22,17,18,20/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w5;s1s5;s6;s2;s5s9;s6s10;s7;;s10;s14s15;d3;d4;d6;s3s4;s11;s12;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:3.2801,.5004,0;3.2747,-.5046,0;4.2377,.8057,0;4.2288,-.8205,0;1.5399,.5004,0;.5883,-.8096,0;1.3518,2.2403,0;2.4072,1.0079,0;;2.4072,-1.0021,0;.5883,.8095,0;1.54,-.5003,0;2.1591,2.8304,0;4.8112,-3.8802,0;3.529,-2.3452,0;4.1701,-3.1127,0;4.5519,1.7551,0;4.5326,-1.7732,0;.2794,-1.7607,0;4.824,-.0105,0;-.9272,1.6846,0;2.0213,-2.1828,0;.8945,2.4423,0;2.0847,1.39,0;2.7286,1.3909,0;-.3716,-.3346,0;-.3716,.3346,0;2.0852,-1.3846,0;.7917,1.2663,0;1.3051,-.9417,0;2.4542,2.4268,0;1.864,3.2341,0;2.5627,3.1255,0;5.1949,-3.5597,0;4.4274,-4.2007,0;5.1317,-4.2639,0;3.9128,-2.0247,0;3.1453,-2.6657,0;3.7864,-3.4332,0;4.5539,-2.7922,0;-.9272,2.1846,0;1.6738,-2.5423,0;

Duplicates ChEBI756

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.sdf

Formula	C₁₆H₂₀O₆
MW	308.33
InChIKey	ILMHTGUGRLGMCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.8137
PSA	100.9
MR	77.8586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.35412
PM7_Total_Energy_ev	-4006.21413
PM7_Electronic_Energy_ev	-30491.24561
PM7_Dipole_Debye	4.7786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	296.22
PM7_COSMO_Volue_cubic_ang	365.41
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.9585
PM7_Electronigativity_ev	5.9585
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	4.245333283510702
OPENEYE_Name	(4~{R},5~{S},8~{S},9~{Z})-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4~{H}-cyclonona[c]furan-1,3,6-trione
SMILES	C12=C(C(=O)OC1=O)C(C(C(=O)CC(C(=CC)C2)O)O)CCC
Canonical_SMILES	CCC[C@H]1[C@H](O)C(=O)C[C@@H](/C(=CC)/CC2=C1C(=O)OC2=O)O
InChI	1/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3
InChI_3D	1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1
AuxInfo	1/0/N:14,13,16,7,15,8,9,5,10,1,11,6,2,12,3,4,21,19,22,17,18,20/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;w5;s1s5;s6;s2;s5s9;s6s10;s7;;s10;s14s15;d3;d4;d6;s3s4;s11;s12;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:3.2801,.5004,0;3.2747,-.5046,0;4.2377,.8057,0;4.2288,-.8205,0;1.5399,.5004,0;.5883,-.8096,0;1.3518,2.2403,0;2.4072,1.0079,0;;2.4072,-1.0021,0;.5883,.8095,0;1.54,-.5003,0;2.1591,2.8304,0;4.8112,-3.8802,0;3.529,-2.3452,0;4.1701,-3.1127,0;4.5519,1.7551,0;4.5326,-1.7732,0;.2794,-1.7607,0;4.824,-.0105,0;-.9272,1.6846,0;2.0213,-2.1828,0;.8945,2.4423,0;2.0847,1.39,0;2.7286,1.3909,0;-.3716,-.3346,0;-.3716,.3346,0;2.0852,-1.3846,0;.7917,1.2663,0;1.3051,-.9417,0;2.4542,2.4268,0;1.864,3.2341,0;2.5627,3.1255,0;5.1949,-3.5597,0;4.4274,-4.2007,0;5.1317,-4.2639,0;3.9128,-2.0247,0;3.1453,-2.6657,0;3.7864,-3.4332,0;4.5539,-2.7922,0;-.9272,2.1846,0;1.6738,-2.5423,0;
Duplicates	ChEBI756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI756.sdf