CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9740 (4486)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey PUJWFVBVNFXCHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 7

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.0739

PSA 104.35

MR 89.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.57216

PM7_Total_Energy_ev -4843.84642

PM7_Electronic_Energy_ev -41643.48245

PM7_Dipole_Debye 5.12086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 338.17

PM7_COSMO_Volue_cubic_ang 427.19

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 3.1021940466448443

OPENEYE_Name (1~{S},2~{S},4~{S},5~{S},7~{R},8~{R},9~{S},11~{S},13~{S},19~{S})-8,19-dihydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

SMILES C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2O)C)O7)C(C)C)O

Canonical_SMILES O=C1OCC2=C1[C@@H](O)C[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C

InChI 1/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3

InChI_3D 1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1

AuxInfo 1/0/N:18,19,17,6,5,4,20,2,8,7,9,1,11,10,3,12,13,16,14,15,26,21,27,22,23,25,24/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s1s5;s2s6;s6;;s10;;s5s8;s9s12;s10s13s14;s11s12;s13;;;s16s18s19;d3;s3s4;s9s14;s10s15;s11s16;s7;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;s27;/rC:;-.5,.866,0;-.6691,-.7431,0;-1.4781,.6581,0;1.5,.866,0;-.5,2.5981,0;1,0,0;0,1.7321,0;0,3.4641,0;2.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;.5,.866,0;3.5,6.0801,0;2.5,7.0801,0;2.5,6.0801,0;-.4612,-1.7213,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;2.6445,-.5985,0;-.1445,4.9287,0;-1.9781,.6581,0;-1.5304,1.1554,0;1.883,1.1874,0;1.883,.5446,0;-.883,2.2767,0;-.883,2.9195,0;.9132,-.4924,0;.25,2.1651,0;-.433,3.7141,0;2.933,2.3481,0;3.433,3.2141,0;1.5868,4.8225,0;.933,.616,0;.25,.433,0;.067,1.116,0;3.5,6.5801,0;4,6.0801,0;3.5,5.5801,0;2,7.0801,0;3,7.0801,0;2.5,7.5801,0;2,6.0801,0;2.7313,-1.0909,0;-.2313,5.4211,0;

Duplicates ChEBI9740

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	PUJWFVBVNFXCHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	7
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.0739
PSA	104.35
MR	89.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.57216
PM7_Total_Energy_ev	-4843.84642
PM7_Electronic_Energy_ev	-41643.48245
PM7_Dipole_Debye	5.12086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	338.17
PM7_COSMO_Volue_cubic_ang	427.19
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	3.1021940466448443
OPENEYE_Name	(1~{S},2~{S},4~{S},5~{S},7~{R},8~{R},9~{S},11~{S},13~{S},19~{S})-8,19-dihydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one
SMILES	C12=C(COC1=O)C3CC4C5(O4)C(C6(C(O6)C7C5(C3(CC2O)C)O7)C(C)C)O
Canonical_SMILES	O=C1OCC2=C1[C@@H](O)C[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C
InChI	1/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3
InChI_3D	1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
AuxInfo	1/0/N:18,19,17,6,5,4,20,2,8,7,9,1,11,10,3,12,13,16,14,15,26,21,27,22,23,25,24/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s1s5;s2s6;s6;;s10;;s5s8;s9s12;s10s13s14;s11s12;s13;;;s16s18s19;d3;s3s4;s9s14;s10s15;s11s16;s7;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;s27;/rC:;-.5,.866,0;-.6691,-.7431,0;-1.4781,.6581,0;1.5,.866,0;-.5,2.5981,0;1,0,0;0,1.7321,0;0,3.4641,0;2.5,2.5981,0;3,3.4641,0;1.5,4.3301,0;1,1.7321,0;1,3.4641,0;1.5,2.5981,0;2.5,4.3301,0;.5,.866,0;3.5,6.0801,0;2.5,7.0801,0;2.5,6.0801,0;-.4612,-1.7213,0;-1.5827,-.3364,0;.5,4.3301,0;2,1.7321,0;3.5,4.3301,0;2.6445,-.5985,0;-.1445,4.9287,0;-1.9781,.6581,0;-1.5304,1.1554,0;1.883,1.1874,0;1.883,.5446,0;-.883,2.2767,0;-.883,2.9195,0;.9132,-.4924,0;.25,2.1651,0;-.433,3.7141,0;2.933,2.3481,0;3.433,3.2141,0;1.5868,4.8225,0;.933,.616,0;.25,.433,0;.067,1.116,0;3.5,6.5801,0;4,6.0801,0;3.5,5.5801,0;2,7.0801,0;3,7.0801,0;2.5,7.5801,0;2,6.0801,0;2.7313,-1.0909,0;-.2313,5.4211,0;
Duplicates	ChEBI9740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9740.sdf