CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182463_s0 (97566)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey DDHXERAMOVJOAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.2463

PSA 72.83

MR 80.0528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.23895

PM7_Total_Energy_ev -3861.92933

PM7_Electronic_Energy_ev -30099.9459

PM7_Dipole_Debye 4.5748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 310.6

PM7_COSMO_Volue_cubic_ang 373.62

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 9.593

PM7_Global_Hardness_ev 4.7965

PM7_Global_Softness_ev 0.20848535390388825

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.199125

PM7_Electrophilicity_ev 2.942005238194517

OPENEYE_Name [(4~{a}~{R},8~{S},8~{a}~{S},9~{a}~{S})-9~{a}-hydroxy-3,8~{a}-dimethyl-5-methylene-2-oxo-4,4~{a},6,7,8,9-hexahydrobenzo[f]benzofuran-8-yl] acetate

SMILES C1(=C2CC3C(=C)CCC(C3(CC2(OC1=O)O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CCC(=C)[C@@H]2[C@]1(C)C[C@]1(O)OC(=O)C(=C1C2)C

InChI 1/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3

InChI_3D 1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3/t12-,14+,16+,17+/m1/s1

AuxInfo 1/0/N:5,15,16,17,8,9,7,10,4,1,6,11,2,12,3,14,13,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4;s8;;s4s7;s9;s2s10;s10s11s12;s1;s6;s14;d3;d6;s3s13;s13;s6s12;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;.8671,-.5065,0;.8626,-1.5065,0;.1,3.7951,0;2.6071,-.5099,0;;.0051,1.0096,0;2.6189,1.5014,0;1.744,-.0048,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;4.7472,-1.2721,0;-.5409,4.5627,0;2.6142,.4978,0;6.0282,.4882,0;1.0852,3.9663,0;4.4402,1.2993,0;3.6781,2.7303,0;-.2444,2.8563,0;1.2945,-1.7584,0;.4285,-1.7545,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;1.2004,1.8944,0;4.2715,-1.4262,0;5.2228,-1.1179,0;4.9013,-1.7477,0;-.1571,4.8832,0;-.9247,4.2423,0;-.8614,4.9465,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;4.1358,2.9317,0;

Duplicates ChEBI182463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	DDHXERAMOVJOAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.2463
PSA	72.83
MR	80.0528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.23895
PM7_Total_Energy_ev	-3861.92933
PM7_Electronic_Energy_ev	-30099.9459
PM7_Dipole_Debye	4.5748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	310.6
PM7_COSMO_Volue_cubic_ang	373.62
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	9.593
PM7_Global_Hardness_ev	4.7965
PM7_Global_Softness_ev	0.20848535390388825
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.199125
PM7_Electrophilicity_ev	2.942005238194517
OPENEYE_Name	[(4~{a}~{R},8~{S},8~{a}~{S},9~{a}~{S})-9~{a}-hydroxy-3,8~{a}-dimethyl-5-methylene-2-oxo-4,4~{a},6,7,8,9-hexahydrobenzo[f]benzofuran-8-yl] acetate
SMILES	C1(=C2CC3C(=C)CCC(C3(CC2(OC1=O)O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CCC(=C)[C@@H]2[C@]1(C)C[C@]1(O)OC(=O)C(=C1C2)C
InChI	1/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3
InChI_3D	1S/C17H22O5/c1-9-5-6-14(21-11(3)18)16(4)8-17(20)13(7-12(9)16)10(2)15(19)22-17/h12,14,20H,1,5-8H2,2-4H3/t12-,14+,16+,17+/m1/s1
AuxInfo	1/0/N:5,15,16,17,8,9,7,10,4,1,6,11,2,12,3,14,13,19,18,21,22,20/rA:44cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;s4;s8;;s4s7;s9;s2s10;s10s11s12;s1;s6;s14;d3;d6;s3s13;s13;s6s12;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;.8671,-.5065,0;.8626,-1.5065,0;.1,3.7951,0;2.6071,-.5099,0;;.0051,1.0096,0;2.6189,1.5014,0;1.744,-.0048,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;4.7472,-1.2721,0;-.5409,4.5627,0;2.6142,.4978,0;6.0282,.4882,0;1.0852,3.9663,0;4.4402,1.2993,0;3.6781,2.7303,0;-.2444,2.8563,0;1.2945,-1.7584,0;.4285,-1.7545,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;1.2004,1.8944,0;4.2715,-1.4262,0;5.2228,-1.1179,0;4.9013,-1.7477,0;-.1571,4.8832,0;-.9247,4.2423,0;-.8614,4.9465,0;2.3627,.0657,0;2.8657,.93,0;3.0464,.2464,0;4.1358,2.9317,0;
Duplicates	ChEBI182463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182463_s0.sdf