CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178257_s0 (94389)

Formula C₂₂H₃₀O₆

MW 390.48

InChIKey KRQFDWCFMSSEAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

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 1.77

logP 1.9607

PSA 100.9

MR 102.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.98577

PM7_Total_Energy_ev -4878.90426

PM7_Electronic_Energy_ev -46331.95258

PM7_Dipole_Debye 2.2347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 350.92

PM7_COSMO_Volue_cubic_ang 476.54

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -5.5085

PM7_Electronigativity_ev 5.5085

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 3.422078747039585

OPENEYE_Name [(2~{S},2'~{S},3~{R},4~{b}~{S},8~{a}~{R},9~{S},10~{S})-9,10-dihydroxy-2',4~{b},8,8-tetramethyl-1,4-dioxo-spiro[5,6,7,8~{a},9,10-hexahydro-3~{H}-phenanthrene-2,1'-cyclopropane]-3-yl] acetate

SMILES C12=C(C(=O)C(C3(C1=O)CC3C)OC(=O)C)C4(CCCC(C4C(C2O)O)(C)C)C

Canonical_SMILES CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@@]31C[C@@H]3C)[C@H](O)[C@H]([C@H]1[C@]2(C)CCCC1(C)C)O

InChI 1/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3

InChI_3D 1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17+,19-,21+,22+/m0/s1

AuxInfo 1/0/N:19,18,21,22,20,6,8,7,9,13,5,1,2,10,4,14,12,3,11,17,15,16,25,26,24,27,23,28/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s6;;s1;s4;;s9;s10s12;s2s7s12;s3s9s11s13;s8s12;s5;s13;s15;s17;s17;d3;d4;d5;s10;s14;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.1133,-3.0589,0;-3,-1.7321,0;-2,-1.7321,0;-3.5,-.866,0;2.366,-1.366,0;-.5,.866,0;1,-1.7321,0;-2,0,0;2.366,-.366,0;-1.5,.866,0;-1.5,-.866,0;1.5,-.866,0;-3,0,0;3.053,-3.4009,0;4.0894,-.0621,0;-1,0,0;-4.6445,.5985,0;-2.8264,.9848,0;1.5,.866,0;-.5,-2.5981,0;1.3473,-3.7017,0;-.8039,2.5894,0;-1.3264,1.8508,0;1.9397,-2.0741,0;-2.9132,-2.2245,0;-3.4698,-1.9031,0;-1.5302,-1.9031,0;-2.0868,-2.2245,0;-3.883,-1.1874,0;-3.883,-.5446,0;2.8584,-1.4529,0;2.195,-1.8359,0;-.0302,1.037,0;.9132,-2.2245,0;-2.25,-.433,0;2.195,.1038,0;-1.9698,1.037,0;2.882,-3.8707,0;3.224,-2.9311,0;3.5229,-3.5719,0;4.0026,.4303,0;4.1763,-.5545,0;4.5818,.0247,0;-.567,-.25,0;-.75,.433,0;-1.433,.25,0;-4.8155,.1287,0;-4.4735,1.0684,0;-5.1143,.7695,0;-3.3188,1.0716,0;-2.3339,.898,0;-2.7395,1.4772,0;-.4209,2.9108,0;-1.7094,2.1722,0;

Duplicates ChEBI178257_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.sdf

Formula	C₂₂H₃₀O₆
MW	390.48
InChIKey	KRQFDWCFMSSEAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
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	1.77
logP	1.9607
PSA	100.9
MR	102.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.98577
PM7_Total_Energy_ev	-4878.90426
PM7_Electronic_Energy_ev	-46331.95258
PM7_Dipole_Debye	2.2347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	350.92
PM7_COSMO_Volue_cubic_ang	476.54
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-5.5085
PM7_Electronigativity_ev	5.5085
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	3.422078747039585
OPENEYE_Name	[(2~{S},2'~{S},3~{R},4~{b}~{S},8~{a}~{R},9~{S},10~{S})-9,10-dihydroxy-2',4~{b},8,8-tetramethyl-1,4-dioxo-spiro[5,6,7,8~{a},9,10-hexahydro-3~{H}-phenanthrene-2,1'-cyclopropane]-3-yl] acetate
SMILES	C12=C(C(=O)C(C3(C1=O)CC3C)OC(=O)C)C4(CCCC(C4C(C2O)O)(C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@@]31C[C@@H]3C)[C@H](O)[C@H]([C@H]1[C@]2(C)CCCC1(C)C)O
InChI	1/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3
InChI_3D	1S/C22H30O6/c1-10-9-22(10)18(27)12-13(15(25)19(22)28-11(2)23)21(5)8-6-7-20(3,4)17(21)16(26)14(12)24/h10,14,16-17,19,24,26H,6-9H2,1-5H3/t10-,14-,16+,17+,19-,21+,22+/m0/s1
AuxInfo	1/0/N:19,18,21,22,20,6,8,7,9,13,5,1,2,10,4,14,12,3,11,17,15,16,25,26,24,27,23,28/E:(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;s6;;s1;s4;;s9;s10s12;s2s7s12;s3s9s11s13;s8s12;s5;s13;s15;s17;s17;d3;d4;d5;s10;s14;s5s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.1133,-3.0589,0;-3,-1.7321,0;-2,-1.7321,0;-3.5,-.866,0;2.366,-1.366,0;-.5,.866,0;1,-1.7321,0;-2,0,0;2.366,-.366,0;-1.5,.866,0;-1.5,-.866,0;1.5,-.866,0;-3,0,0;3.053,-3.4009,0;4.0894,-.0621,0;-1,0,0;-4.6445,.5985,0;-2.8264,.9848,0;1.5,.866,0;-.5,-2.5981,0;1.3473,-3.7017,0;-.8039,2.5894,0;-1.3264,1.8508,0;1.9397,-2.0741,0;-2.9132,-2.2245,0;-3.4698,-1.9031,0;-1.5302,-1.9031,0;-2.0868,-2.2245,0;-3.883,-1.1874,0;-3.883,-.5446,0;2.8584,-1.4529,0;2.195,-1.8359,0;-.0302,1.037,0;.9132,-2.2245,0;-2.25,-.433,0;2.195,.1038,0;-1.9698,1.037,0;2.882,-3.8707,0;3.224,-2.9311,0;3.5229,-3.5719,0;4.0026,.4303,0;4.1763,-.5545,0;4.5818,.0247,0;-.567,-.25,0;-.75,.433,0;-1.433,.25,0;-4.8155,.1287,0;-4.4735,1.0684,0;-5.1143,.7695,0;-3.3188,1.0716,0;-2.3339,.898,0;-2.7395,1.4772,0;-.4209,2.9108,0;-1.7094,2.1722,0;
Duplicates	ChEBI178257_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178257_s0.sdf