CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178334_s0 (94464)

Formula C₂₄H₂₈O₁₀

MW 476.48

InChIKey HPXOUFFMSLZOLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 0.9028

PSA 155.14

MR 118.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.27032

PM7_Total_Energy_ev -6278.30799

PM7_Electronic_Energy_ev -56127.29585

PM7_Dipole_Debye 5.18285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 443.41

PM7_COSMO_Volue_cubic_ang 540.91

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.7907314768771756

OPENEYE_Name (2~{R})-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)C)OC4C(C(C(C(O4)CO)O)O)O)C)O2)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)c3O[C@H](CC(=O)c3c(c2C)O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3

InChI_3D 1S/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3/t15-,16-,19-,20-,21-,24+/m1/s1

AuxInfo 1/0/N:22,21,23,1,2,3,4,14,24,8,7,6,10,13,15,19,5,11,17,16,18,12,9,20,32,25,28,30,29,31,34,26,27,33/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;;s16;s16;s17;s18;s7;s8;;s19;d13;s9s15;s19s20;s11;s16;s17;s18;s24;s12s20;s10s23;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.009,.7688,0;-4.3602,1.7051,0;-3.0235,.5991,0;-3.7195,2.4796,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;5.8444,4.9393,0;-3.1388,4.1304,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;-3.3608,-.3423,0;-2.807,5.0738,0;-1.5182,1.8762,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.5007,.6781,0;-4.6847,2.0855,0;-2.589,.3517,0;-4.1547,2.7257,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;-3.6105,4.2963,0;-2.6672,3.9645,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;-3.0375,-.7237,0;-3.1326,5.4533,0;

Duplicates ChEBI178334_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.sdf

Formula	C₂₄H₂₈O₁₀
MW	476.48
InChIKey	HPXOUFFMSLZOLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	0.9028
PSA	155.14
MR	118.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.27032
PM7_Total_Energy_ev	-6278.30799
PM7_Electronic_Energy_ev	-56127.29585
PM7_Dipole_Debye	5.18285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	443.41
PM7_COSMO_Volue_cubic_ang	540.91
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.7907314768771756
OPENEYE_Name	(2~{R})-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)C)OC4C(C(C(C(O4)CO)O)O)O)C)O2)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)c3O[C@H](CC(=O)c3c(c2C)O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3
InChI_3D	1S/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3/t15-,16-,19-,20-,21-,24+/m1/s1
AuxInfo	1/0/N:22,21,23,1,2,3,4,14,24,8,7,6,10,13,15,19,5,11,17,16,18,12,9,20,32,25,28,30,29,31,34,26,27,33/E:(4,5)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;;s16;s16;s17;s18;s7;s8;;s19;d13;s9s15;s19s20;s11;s16;s17;s18;s24;s12s20;s10s23;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.009,.7688,0;-4.3602,1.7051,0;-3.0235,.5991,0;-3.7195,2.4796,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;5.8444,4.9393,0;-3.1388,4.1304,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;-3.3608,-.3423,0;-2.807,5.0738,0;-1.5182,1.8762,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.5007,.6781,0;-4.6847,2.0855,0;-2.589,.3517,0;-4.1547,2.7257,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;-3.6105,4.2963,0;-2.6672,3.9645,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;-3.0375,-.7237,0;-3.1326,5.4533,0;
Duplicates	ChEBI178334_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178334_s0.sdf