CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8878 (3978)

Formula C₃₃H₄₀O₁₉

MW 740.67

InChIKey PEFASEPMJYRQBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.93

logP -2.892

PSA 308.12

MR 170.316

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -749.46603

PM7_Total_Energy_ev -10203.08199

PM7_Electronic_Energy_ev -115698.0106

PM7_Dipole_Debye 2.59997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 604.44

PM7_COSMO_Volue_cubic_ang 807.59

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.4631872600767752

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3

InChI_3D 1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

AuxInfo 1/0/N:32,31,1,2,3,4,6,5,33,26,25,7,10,11,12,9,27,8,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,39,40,45,44,46,34,42,41,43,49,47,48,52,37,36,50,35,38,51/E:(3,4)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s28;s26s30;s27s29;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;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;-4.009,.7688,0;11.4673,-5.0035,0;5.2766,-3.5934,0;-4.3602,1.7051,0;11.8238,-4.0691,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;10.4809,-5.1676,0;-3.7195,2.4796,0;11.1874,-3.2911,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-3.1388,4.1304,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;11.4471,-6.7533,0;3.7561,-4.4598,0;-5.868,.8167,0;13.3266,-4.9659,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.9827,-3.8822,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;11.9585,-5.0969,0;5.444,-4.0645,0;-4.6847,2.0855,0;12.1503,-3.6905,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;10.6469,-5.6393,0;-4.1547,2.7257,0;11.624,-3.0474,0;6.9384,-2.1072,0;-2.0594,.9921,0;4.4946,-1.7935,0;9.519,-4.7692,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;11.8772,-7.0083,0;3.7533,-4.9598,0;-6.3032,1.0628,0;13.7631,-4.7222,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.9496,-6.5251,0;

Duplicates ChEBI8878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.sdf

Formula	C₃₃H₄₀O₁₉
MW	740.67
InChIKey	PEFASEPMJYRQBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.93
logP	-2.892
PSA	308.12
MR	170.316
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-749.46603
PM7_Total_Energy_ev	-10203.08199
PM7_Electronic_Energy_ev	-115698.0106
PM7_Dipole_Debye	2.59997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	604.44
PM7_COSMO_Volue_cubic_ang	807.59
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.4631872600767752
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
InChI_3D	1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
AuxInfo	1/0/N:32,31,1,2,3,4,6,5,33,26,25,7,10,11,12,9,27,8,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,39,40,45,44,46,34,42,41,43,49,47,48,52,37,36,50,35,38,51/E:(3,4)(5,6)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s28;s26s30;s27s29;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;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;-4.009,.7688,0;11.4673,-5.0035,0;5.2766,-3.5934,0;-4.3602,1.7051,0;11.8238,-4.0691,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;10.4809,-5.1676,0;-3.7195,2.4796,0;11.1874,-3.2911,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-3.1388,4.1304,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;11.4471,-6.7533,0;3.7561,-4.4598,0;-5.868,.8167,0;13.3266,-4.9659,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.9827,-3.8822,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;11.9585,-5.0969,0;5.444,-4.0645,0;-4.6847,2.0855,0;12.1503,-3.6905,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;10.6469,-5.6393,0;-4.1547,2.7257,0;11.624,-3.0474,0;6.9384,-2.1072,0;-2.0594,.9921,0;4.4946,-1.7935,0;9.519,-4.7692,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;1.3004,-1.748,0;-4.4301,-1.2338,0;11.8772,-7.0083,0;3.7533,-4.9598,0;-6.3032,1.0628,0;13.7631,-4.7222,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.9496,-6.5251,0;
Duplicates	ChEBI8878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8878.sdf