CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185664_s0 (100265)

Formula C₂₂H₂₄O₈

MW 416.43

InChIKey VLVYYPSDJMDDBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.155

PSA 129.59

MR 112.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.59165

PM7_Total_Energy_ev -5387.30052

PM7_Electronic_Energy_ev -43980.53212

PM7_Dipole_Debye 6.96257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 409.28

PM7_COSMO_Volue_cubic_ang 486.79

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.093667313616759

OPENEYE_Name 5,7-dihydroxy-2-[4-hydroxy-3-[(3~{S})-4-hydroxy-3-methyl-butyl]phenyl]-3,6-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)CCC(C)CO)O

Canonical_SMILES OC[C@H](CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C

InChI 1/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3

InChI_3D 1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:16,17,18,20,19,1,2,3,4,21,22,7,5,9,10,8,6,11,14,13,12,15,28,25,26,27,23,29,30,24/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;d4s6;s2d7;s4;d6;d10s11;s5;s6;d13s14;;;;s7;s19;;s16s20s21;d14;s8s13;s9;s10;s11;s21;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;/rC:5.208,.9968,0;6.0797,1.4974,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2139,6.0014,0;-.8639,-1.5013,0;4.3381,-1.5059,0;5.2151,4.002,0;5.2145,5.002,0;5.2133,7.002,0;5.2139,6.002,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2126,8.002,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;6.5114,1.2451,0;3.9112,2.7518,0;.8678,2.0138,0;4.2136,6.5014,0;4.2142,5.5014,0;3.7139,6.001,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.7151,4.0023,0;4.7151,4.0017,0;5.7145,5.0023,0;4.7145,5.0017,0;5.7133,7.0023,0;4.7133,7.0017,0;5.7139,6.0023,0;7.3876,2.7495,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6455,8.2522,0;

Duplicates ChEBI185664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.sdf

Formula	C₂₂H₂₄O₈
MW	416.43
InChIKey	VLVYYPSDJMDDBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.155
PSA	129.59
MR	112.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.59165
PM7_Total_Energy_ev	-5387.30052
PM7_Electronic_Energy_ev	-43980.53212
PM7_Dipole_Debye	6.96257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	409.28
PM7_COSMO_Volue_cubic_ang	486.79
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.093667313616759
OPENEYE_Name	5,7-dihydroxy-2-[4-hydroxy-3-[(3~{S})-4-hydroxy-3-methyl-butyl]phenyl]-3,6-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)CCC(C)CO)O
Canonical_SMILES	OC[C@H](CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
InChI	1/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3
InChI_3D	1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:16,17,18,20,19,1,2,3,4,21,22,7,5,9,10,8,6,11,14,13,12,15,28,25,26,27,23,29,30,24/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;d4s6;s2d7;s4;d6;d10s11;s5;s6;d13s14;;;;s7;s19;;s16s20s21;d14;s8s13;s9;s10;s11;s21;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;/rC:5.208,.9968,0;6.0797,1.4974,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.2139,6.0014,0;-.8639,-1.5013,0;4.3381,-1.5059,0;5.2151,4.002,0;5.2145,5.002,0;5.2133,7.002,0;5.2139,6.002,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2126,8.002,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2061,.4968,0;6.5114,1.2451,0;3.9112,2.7518,0;.8678,2.0138,0;4.2136,6.5014,0;4.2142,5.5014,0;3.7139,6.001,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;5.7151,4.0023,0;4.7151,4.0017,0;5.7145,5.0023,0;4.7145,5.0017,0;5.7133,7.0023,0;4.7133,7.0017,0;5.7139,6.0023,0;7.3876,2.7495,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.6455,8.2522,0;
Duplicates	ChEBI185664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185664_s0.sdf