CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181025_s0 (96743)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey SUDVQVUJMZQNHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.036

PSA 106.97

MR 103.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.50384

PM7_Total_Energy_ev -5092.8131

PM7_Electronic_Energy_ev -45112.27382

PM7_Dipole_Debye 8.0123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 369.47

PM7_COSMO_Volue_cubic_ang 471.37

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 3.5079311947404217

OPENEYE_Name [(2~{R})-2-[(1'~{R},3~{R},3'~{S})-3',5-dimethyl-2,4,5'-trioxo-3'-vinyl-spiro[chromane-3,2'-cyclopentane]-1'-yl]-3-hydroxy-propyl] acetate

SMILES c1cc(c2c(c1)OC(=O)C3(C2=O)C(C(=O)CC3(C=C)C)C(CO)COC(=O)C)C

Canonical_SMILES OC[C@@H]([C@H]1C(=O)C[C@@]([C@@]21C(=O)Oc1c(C2=O)c(C)ccc1)(C)C=C)COC(=O)C

InChI 1/C22H24O7/c1-5-21(4)9-15(25)18(14(10-23)11-28-13(3)24)22(21)19(26)17-12(2)7-6-8-16(17)29-20(22)27/h5-8,14,18,23H,1,9-11H2,2-4H3

InChI_3D 1S/C22H24O7/c1-5-21(4)9-15(25)18(14(10-23)11-28-13(3)24)22(21)19(26)17-12(2)7-6-8-16(17)29-20(22)27/h5-8,14,18,23H,1,9-11H2,2-4H3/t14-,18+,21-,22-/m1/s1

AuxInfo 1/0/N:10,17,18,19,11,1,2,3,13,20,21,5,12,22,8,6,4,14,7,9,16,15,28,26,24,23,25,29,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;d10;;s8;s8;s7s9s14;s11s13s15;s5;s12;s16;;;s14s20s21;d7;d8;d9;d12;s6s9;s20;s12s21;s1;s2;s3;s10;s10;s11;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;0,1.7321,0;1.5,.866,0;1.5,2.5981,0;3.7024,3.6808,0;3,1.732,0;1.4714,5.8409,0;1.0646,4.9274,0;7.8118,3.1196,0;2.8364,4.1808,0;3.4945,2.7026,0;2.5,2.5981,0;2.0933,3.5116,0;-.875,3.2476,0;7.405,4.0332,0;.5777,2.6366,0;5.1304,1.5252,0;6.2295,2.4151,0;5.2349,2.5197,0;1,3.4641,0;4.616,4.0875,0;4,1.732,0;8.8063,3.0151,0;2.5,.866,0;5.0259,.5306,0;7.224,2.3106,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.1775,6.2455,0;1.9686,5.8932,0;.5674,4.8751,0;2.4648,4.5153,0;3.1303,4.5853,0;3.4945,2.2026,0;-.442,3.4976,0;-1.125,3.6806,0;-1.308,2.9976,0;7.8618,4.2366,0;6.9483,3.8298,0;7.2017,4.49,0;.3277,3.0696,0;.1447,2.3866,0;.8277,2.2036,0;4.6331,1.5774,0;5.6277,1.4729,0;6.2817,2.9124,0;6.1772,1.9179,0;5.2872,3.0169,0;4.5691,.3273,0;

Duplicates ChEBI181025_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	SUDVQVUJMZQNHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.036
PSA	106.97
MR	103.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.50384
PM7_Total_Energy_ev	-5092.8131
PM7_Electronic_Energy_ev	-45112.27382
PM7_Dipole_Debye	8.0123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	369.47
PM7_COSMO_Volue_cubic_ang	471.37
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	3.5079311947404217
OPENEYE_Name	[(2~{R})-2-[(1'~{R},3~{R},3'~{S})-3',5-dimethyl-2,4,5'-trioxo-3'-vinyl-spiro[chromane-3,2'-cyclopentane]-1'-yl]-3-hydroxy-propyl] acetate
SMILES	c1cc(c2c(c1)OC(=O)C3(C2=O)C(C(=O)CC3(C=C)C)C(CO)COC(=O)C)C
Canonical_SMILES	OC[C@@H]([C@H]1C(=O)C[C@@]([C@@]21C(=O)Oc1c(C2=O)c(C)ccc1)(C)C=C)COC(=O)C
InChI	1/C22H24O7/c1-5-21(4)9-15(25)18(14(10-23)11-28-13(3)24)22(21)19(26)17-12(2)7-6-8-16(17)29-20(22)27/h5-8,14,18,23H,1,9-11H2,2-4H3
InChI_3D	1S/C22H24O7/c1-5-21(4)9-15(25)18(14(10-23)11-28-13(3)24)22(21)19(26)17-12(2)7-6-8-16(17)29-20(22)27/h5-8,14,18,23H,1,9-11H2,2-4H3/t14-,18+,21-,22-/m1/s1
AuxInfo	1/0/N:10,17,18,19,11,1,2,3,13,20,21,5,12,22,8,6,4,14,7,9,16,15,28,26,24,23,25,29,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;d10;;s8;s8;s7s9s14;s11s13s15;s5;s12;s16;;;s14s20s21;d7;d8;d9;d12;s6s9;s20;s12s21;s1;s2;s3;s10;s10;s11;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s28;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;0,1.7321,0;1.5,.866,0;1.5,2.5981,0;3.7024,3.6808,0;3,1.732,0;1.4714,5.8409,0;1.0646,4.9274,0;7.8118,3.1196,0;2.8364,4.1808,0;3.4945,2.7026,0;2.5,2.5981,0;2.0933,3.5116,0;-.875,3.2476,0;7.405,4.0332,0;.5777,2.6366,0;5.1304,1.5252,0;6.2295,2.4151,0;5.2349,2.5197,0;1,3.4641,0;4.616,4.0875,0;4,1.732,0;8.8063,3.0151,0;2.5,.866,0;5.0259,.5306,0;7.224,2.3106,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.1775,6.2455,0;1.9686,5.8932,0;.5674,4.8751,0;2.4648,4.5153,0;3.1303,4.5853,0;3.4945,2.2026,0;-.442,3.4976,0;-1.125,3.6806,0;-1.308,2.9976,0;7.8618,4.2366,0;6.9483,3.8298,0;7.2017,4.49,0;.3277,3.0696,0;.1447,2.3866,0;.8277,2.2036,0;4.6331,1.5774,0;5.6277,1.4729,0;6.2817,2.9124,0;6.1772,1.9179,0;5.2872,3.0169,0;4.5691,.3273,0;
Duplicates	ChEBI181025_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181025_s0.sdf