CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181988_s0 (97305)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey QTWFZVHPPOTAGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.0788

PSA 83.83

MR 77.9106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.63775

PM7_Total_Energy_ev -3766.2268

PM7_Electronic_Energy_ev -29661.4652

PM7_Dipole_Debye 5.58799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 298.5

PM7_COSMO_Volue_cubic_ang 364.55

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.416

PM7_Global_Hardness_ev 4.708

PM7_Global_Softness_ev 0.21240441801189464

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.177

PM7_Electrophilicity_ev 3.014824129141886

OPENEYE_Name methyl (2~{R})-2-[(1~{S},2~{S},4~{a}~{S},8~{S},8~{a}~{S})-1,8-dihydroxy-4~{a},8-dimethyl-5-oxo-2,3,4,8~{a}-tetrahydro-1~{H}-naphthalen-2-yl]propanoate

SMILES C1=CC(C2C(C(CCC2(C1=O)C)C(C(=O)OC)C)O)(C)O

Canonical_SMILES COC(=O)[C@@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@@](C)(O)C=CC2=O)C)C

InChI 1/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3

InChI_3D 1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3/t9-,10+,12+,13-,15-,16+/m1/s1

AuxInfo 1/0/N:14,13,12,15,5,1,6,2,16,8,3,9,7,4,11,10,17,19,18,20,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5;s7s8;s2s7;s3s6s7;s10;s11;;;s4s8s14;d3;d4;s9;s10;s4s15;s1;s2;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;5.0118,2.3102,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,1.5135,0;1.7371,0,0;-.2596,2.8519,0;.8716,.5009,0;4.4142,3.592,0;6.7176,2.6109,0;4.0722,2.6523,0;.8676,-1.4978,0;5.1854,1.3254,0;1.9555,2.276,0;1.5122,2.2783,0;5.7779,2.953,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.966,.9214,0;2.922,1.8959,0;.1228,3.174,0;-.5817,3.2343,0;-.642,2.5298,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;6.8886,3.0807,0;6.5465,2.141,0;7.1874,2.4398,0;3.6023,2.8234,0;2.1247,2.7465,0;1.3421,2.7485,0;

Duplicates ChEBI181988_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	QTWFZVHPPOTAGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.0788
PSA	83.83
MR	77.9106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.63775
PM7_Total_Energy_ev	-3766.2268
PM7_Electronic_Energy_ev	-29661.4652
PM7_Dipole_Debye	5.58799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	298.5
PM7_COSMO_Volue_cubic_ang	364.55
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.416
PM7_Global_Hardness_ev	4.708
PM7_Global_Softness_ev	0.21240441801189464
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.177
PM7_Electrophilicity_ev	3.014824129141886
OPENEYE_Name	methyl (2~{R})-2-[(1~{S},2~{S},4~{a}~{S},8~{S},8~{a}~{S})-1,8-dihydroxy-4~{a},8-dimethyl-5-oxo-2,3,4,8~{a}-tetrahydro-1~{H}-naphthalen-2-yl]propanoate
SMILES	C1=CC(C2C(C(CCC2(C1=O)C)C(C(=O)OC)C)O)(C)O
Canonical_SMILES	COC(=O)[C@@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@@](C)(O)C=CC2=O)C)C
InChI	1/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3
InChI_3D	1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3/t9-,10+,12+,13-,15-,16+/m1/s1
AuxInfo	1/0/N:14,13,12,15,5,1,6,2,16,8,3,9,7,4,11,10,17,19,18,20,21/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5;s7s8;s2s7;s3s6s7;s10;s11;;;s4s8s14;d3;d4;s9;s10;s4s15;s1;s2;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;5.0118,2.3102,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,1.5135,0;1.7371,0,0;-.2596,2.8519,0;.8716,.5009,0;4.4142,3.592,0;6.7176,2.6109,0;4.0722,2.6523,0;.8676,-1.4978,0;5.1854,1.3254,0;1.9555,2.276,0;1.5122,2.2783,0;5.7779,2.953,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.966,.9214,0;2.922,1.8959,0;.1228,3.174,0;-.5817,3.2343,0;-.642,2.5298,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;6.8886,3.0807,0;6.5465,2.141,0;7.1874,2.4398,0;3.6023,2.8234,0;2.1247,2.7465,0;1.3421,2.7485,0;
Duplicates	ChEBI181988_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181988_s0.sdf