CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184747_s0 (99448)

Formula C₂₂H₂₄O₇

MW 400.43

InChIKey RLPHVYYMPXVDER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.8277

PSA 105.45

MR 103.61

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.4351

PM7_Total_Energy_ev -5092.69329

PM7_Electronic_Energy_ev -42318.2394

PM7_Dipole_Debye 3.06432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 390.84

PM7_COSMO_Volue_cubic_ang 464.07

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.9327101764635746

OPENEYE_Name (2~{R})-6,8-dimethyl-2-phenyl-7-[(2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3cc(c(c(c3O2)C)OC4C(C(C(CO4)O)O)O)C

Canonical_SMILES O[C@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1c(C)cc2c(c1C)O[C@H](CC2=O)c1ccccc1

InChI 1/C22H24O7/c1-11-8-14-15(23)9-17(13-6-4-3-5-7-13)28-21(14)12(2)20(11)29-22-19(26)18(25)16(24)10-27-22/h3-8,16-19,22,24-26H,9-10H2,1-2H3

InChI_3D 1S/C22H24O7/c1-11-8-14-15(23)9-17(13-6-4-3-5-7-13)28-21(14)12(2)20(11)29-22-19(26)18(25)16(24)10-27-22/h3-8,16-19,22,24-26H,9-10H2,1-2H3/t16-,17+,18-,19-,22-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,14,15,9,10,8,7,13,17,16,18,19,12,11,20,23,26,27,28,25,24,29/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;s13;;s8s14;s15;s17;s18;s19;s9;s10;d13;s11s16;s15s20;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,-.4978,0;1.736,-.0012,0;3.8219,1.9422,0;;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.7195,2.4796,0;3.4774,1.0034,0;-4.3602,1.7051,0;-4.009,.7688,0;-3.0235,.5991,0;-2.3827,1.3736,0;-1.5143,-.8772,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;-5.868,.8167,0;-3.9986,-.9812,0;-3.3608,-.3423,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;-4.1547,2.7257,0;-3.5536,2.9512,0;3.9696,.9156,0;-4.6847,2.0855,0;-4.5007,.678,0;-2.589,.3517,0;-2.0594,.9921,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-6.3032,1.0628,0;-4.4301,-1.2338,0;-3.0375,-.7237,0;

Duplicates ChEBI184747_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.sdf

Formula	C₂₂H₂₄O₇
MW	400.43
InChIKey	RLPHVYYMPXVDER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.8277
PSA	105.45
MR	103.61
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.4351
PM7_Total_Energy_ev	-5092.69329
PM7_Electronic_Energy_ev	-42318.2394
PM7_Dipole_Debye	3.06432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	390.84
PM7_COSMO_Volue_cubic_ang	464.07
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.9327101764635746
OPENEYE_Name	(2~{R})-6,8-dimethyl-2-phenyl-7-[(2~{S},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3cc(c(c(c3O2)C)OC4C(C(C(CO4)O)O)O)C
Canonical_SMILES	O[C@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1c(C)cc2c(c1C)O[C@H](CC2=O)c1ccccc1
InChI	1/C22H24O7/c1-11-8-14-15(23)9-17(13-6-4-3-5-7-13)28-21(14)12(2)20(11)29-22-19(26)18(25)16(24)10-27-22/h3-8,16-19,22,24-26H,9-10H2,1-2H3
InChI_3D	1S/C22H24O7/c1-11-8-14-15(23)9-17(13-6-4-3-5-7-13)28-21(14)12(2)20(11)29-22-19(26)18(25)16(24)10-27-22/h3-8,16-19,22,24-26H,9-10H2,1-2H3/t16-,17+,18-,19-,22-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,14,15,9,10,8,7,13,17,16,18,19,12,11,20,23,26,27,28,25,24,29/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;s13;;s8s14;s15;s17;s18;s19;s9;s10;d13;s11s16;s15s20;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,-.4978,0;1.736,-.0012,0;3.8219,1.9422,0;;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.7195,2.4796,0;3.4774,1.0034,0;-4.3602,1.7051,0;-4.009,.7688,0;-3.0235,.5991,0;-2.3827,1.3736,0;-1.5143,-.8772,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;-5.868,.8167,0;-3.9986,-.9812,0;-3.3608,-.3423,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;-4.1547,2.7257,0;-3.5536,2.9512,0;3.9696,.9156,0;-4.6847,2.0855,0;-4.5007,.678,0;-2.589,.3517,0;-2.0594,.9921,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-6.3032,1.0628,0;-4.4301,-1.2338,0;-3.0375,-.7237,0;
Duplicates	ChEBI184747_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184747_s0.sdf