CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191793_s0 (105546)

Formula C₂₇H₃₀O₁₃

MW 562.53

InChIKey JNFIIHAPWGTZJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.21

logP -0.1144

PSA 208.74

MR 136.33

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.56605

PM7_Total_Energy_ev -7559.39742

PM7_Electronic_Energy_ev -77842.23972

PM7_Dipole_Debye 6.04627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 457.63

PM7_COSMO_Volue_cubic_ang 624.53

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 3.199534671099501

OPENEYE_Name 8-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)OC)C4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)oc(cc2=O)c1ccc(cc1)O

InChI 1/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3

InChI_3D 1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3/t10-,15-,20-,21-,22-,23-,25-,26+,27+/m0/s1

AuxInfo 1/0/N:26,27,1,2,3,4,13,5,16,24,6,10,15,11,18,14,12,7,8,22,20,21,23,9,17,19,25,32,28,33,34,37,35,36,38,39,30,31,29,40/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;s8;s16;s17;s18s19;;s21;s21;s22;s23;s24;;d15;s9s14;s16s17;s24s25;s10;s11;s18;s20;s21;s22;s23;s12s27;s19s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;2.1476,4.0573,0;.5198,3.4569,0;1.1616,4.2239,0;-2.1299,7.0565,0;-1.2684,7.5645,0;-2.1265,6.0565,0;-.3948,7.0673,0;-1.2528,5.5594,0;1.3317,6.7811,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-.3825,6.0623,0;6.9552,3.0005,0;.8675,-1.4978,0;2.1414,5.0573,0;.2939,4.721,0;-3.8516,6.7435,0;-2.4043,8.8957,0;-2.7163,4.4089,0;-1.5182,1.8762,0;-.6082,4.7948,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;2.6396,4.1467,0;.0876,3.2055,0;1.3301,4.6946,0;-2.3043,7.5251,0;-.9498,7.9498,0;-2.6193,6.1412,0;-.2276,7.5386,0;-1.5725,5.175,0;1.4134,7.2743,0;1.2499,6.2878,0;1.8249,6.6993,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9563,3.5005,0;1.3004,-1.748,0;2.5728,5.31,0;.2922,5.221,0;-4.1751,7.1248,0;-2.2372,9.367,0;-3.2082,4.3194,0;

Duplicates ChEBI191793_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.sdf

Formula	C₂₇H₃₀O₁₃
MW	562.53
InChIKey	JNFIIHAPWGTZJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.21
logP	-0.1144
PSA	208.74
MR	136.33
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.56605
PM7_Total_Energy_ev	-7559.39742
PM7_Electronic_Energy_ev	-77842.23972
PM7_Dipole_Debye	6.04627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	457.63
PM7_COSMO_Volue_cubic_ang	624.53
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	3.199534671099501
OPENEYE_Name	8-[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)OC)C4C(C(C(CO4)O)O)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)oc(cc2=O)c1ccc(cc1)O
InChI	1/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3
InChI_3D	1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3/t10-,15-,20-,21-,22-,23-,25-,26+,27+/m0/s1
AuxInfo	1/0/N:26,27,1,2,3,4,13,5,16,24,6,10,15,11,18,14,12,7,8,22,20,21,23,9,17,19,25,32,28,33,34,37,35,36,38,39,30,31,29,40/E:(3,4)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;;s6d13;s7s13;;s8;s16;s17;s18s19;;s21;s21;s22;s23;s24;;d15;s9s14;s16s17;s24s25;s10;s11;s18;s20;s21;s22;s23;s12s27;s19s25;s1;s2;s3;s4;s5;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;2.1476,4.0573,0;.5198,3.4569,0;1.1616,4.2239,0;-2.1299,7.0565,0;-1.2684,7.5645,0;-2.1265,6.0565,0;-.3948,7.0673,0;-1.2528,5.5594,0;1.3317,6.7811,0;-2.3827,1.3736,0;2.5998,-1.5032,0;2.6052,1.5109,0;1.8572,2.3377,0;-.3825,6.0623,0;6.9552,3.0005,0;.8675,-1.4978,0;2.1414,5.0573,0;.2939,4.721,0;-3.8516,6.7435,0;-2.4043,8.8957,0;-2.7163,4.4089,0;-1.5182,1.8762,0;-.6082,4.7948,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;2.6396,4.1467,0;.0876,3.2055,0;1.3301,4.6946,0;-2.3043,7.5251,0;-.9498,7.9498,0;-2.6193,6.1412,0;-.2276,7.5386,0;-1.5725,5.175,0;1.4134,7.2743,0;1.2499,6.2878,0;1.8249,6.6993,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;6.9563,3.5005,0;1.3004,-1.748,0;2.5728,5.31,0;.2922,5.221,0;-4.1751,7.1248,0;-2.2372,9.367,0;-3.2082,4.3194,0;
Duplicates	ChEBI191793_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191793_s0.sdf