CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177697 (93957)

Formula C₃₃H₄₀O₂₀

MW 756.67

InChIKey MFIXKYXSBNIMPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.77

logP -3.5685

PSA 328.35

MR 171.739

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -777.45806

PM7_Total_Energy_ev -10497.6291

PM7_Electronic_Energy_ev -124317.47027

PM7_Dipole_Debye 4.2465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 579.27

PM7_COSMO_Volue_cubic_ang 830.54

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.36

PM7_Electronigativity_ev 5.36

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.4916869227029657

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(cc4)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3

InChI_3D 1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,6,5,32,33,25,7,10,11,12,9,26,27,8,21,20,19,14,17,16,23,22,24,13,18,15,30,29,28,50,39,40,41,46,45,44,34,43,42,48,47,49,53,36,35,38,37,52,51/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s17;s18;s21;s20;s19;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s30;s27s28;s26s29;s10;s11;s12;s16;s17;s19;s20;s21;s22;s23;s24;s32;s15s28;s18s29;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;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;5.2766,-3.5934,0;11.7103,-9.4665,0;11.4673,-5.0035,0;6.263,-3.4291,0;12.6982,-9.311,0;11.8238,-4.0691,0;4.6366,-2.8249,0;11.0772,-8.6924,0;10.4809,-5.1676,0;11.1874,-3.2911,0;13.0566,-8.3718,0;6.613,-2.4868,0;4.9866,-1.8826,0;11.4356,-7.7533,0;9.8444,-4.3896,0;10.616,-1.637,0;14.2073,-7.0534,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;12.4271,-7.5882,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;10.1823,-10.3194,0;6.248,-5.179,0;12.6677,-11.0607,0;13.3266,-4.9659,0;3.7734,-2.3201,0;9.5745,-7.7955,0;8.9553,-6.0251,0;14.8648,-6.2999,0;4.9893,-.8827,0;11.4471,-6.7533,0;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;5.444,-4.0645,0;11.8736,-9.9391,0;11.9585,-5.0969,0;6.7547,-3.5197,0;13.1891,-9.4059,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.7507,-9.0711,0;10.6469,-5.6393,0;11.624,-3.0474,0;13.4852,-8.6294,0;6.9384,-2.1072,0;4.4946,-1.7935,0;10.9444,-7.6598,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;14.584,-7.3821,0;13.8306,-6.7246,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;10.175,-10.8194,0;6.6789,-5.4327,0;13.0963,-11.3182,0;13.7631,-4.7222,0;3.339,-2.5676,0;9.1379,-8.0392,0;8.9496,-6.5251,0;15.3554,-6.3963,0;

Duplicates ChEBI177697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.sdf

Formula	C₃₃H₄₀O₂₀
MW	756.67
InChIKey	MFIXKYXSBNIMPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.77
logP	-3.5685
PSA	328.35
MR	171.739
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-777.45806
PM7_Total_Energy_ev	-10497.6291
PM7_Electronic_Energy_ev	-124317.47027
PM7_Dipole_Debye	4.2465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	579.27
PM7_COSMO_Volue_cubic_ang	830.54
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.36
PM7_Electronigativity_ev	5.36
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.4916869227029657
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(cc4)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3
InChI_3D	1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,6,5,32,33,25,7,10,11,12,9,26,27,8,21,20,19,14,17,16,23,22,24,13,18,15,30,29,28,50,39,40,41,46,45,44,34,43,42,48,47,49,53,36,35,38,37,52,51/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s17;s18;s21;s20;s19;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s30;s27s28;s26s29;s10;s11;s12;s16;s17;s19;s20;s21;s22;s23;s24;s32;s15s28;s18s29;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;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;5.2766,-3.5934,0;11.7103,-9.4665,0;11.4673,-5.0035,0;6.263,-3.4291,0;12.6982,-9.311,0;11.8238,-4.0691,0;4.6366,-2.8249,0;11.0772,-8.6924,0;10.4809,-5.1676,0;11.1874,-3.2911,0;13.0566,-8.3718,0;6.613,-2.4868,0;4.9866,-1.8826,0;11.4356,-7.7533,0;9.8444,-4.3896,0;10.616,-1.637,0;14.2073,-7.0534,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;5.9766,-1.7088,0;12.4271,-7.5882,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;10.1823,-10.3194,0;6.248,-5.179,0;12.6677,-11.0607,0;13.3266,-4.9659,0;3.7734,-2.3201,0;9.5745,-7.7955,0;8.9553,-6.0251,0;14.8648,-6.2999,0;4.9893,-.8827,0;11.4471,-6.7533,0;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;5.444,-4.0645,0;11.8736,-9.9391,0;11.9585,-5.0969,0;6.7547,-3.5197,0;13.1891,-9.4059,0;12.1503,-3.6905,0;4.3134,-3.2064,0;10.7507,-9.0711,0;10.6469,-5.6393,0;11.624,-3.0474,0;13.4852,-8.6294,0;6.9384,-2.1072,0;4.4946,-1.7935,0;10.9444,-7.6598,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;14.584,-7.3821,0;13.8306,-6.7246,0;7.8673,-3.8056,0;8.3747,-2.9439,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;10.175,-10.8194,0;6.6789,-5.4327,0;13.0963,-11.3182,0;13.7631,-4.7222,0;3.339,-2.5676,0;9.1379,-8.0392,0;8.9496,-6.5251,0;15.3554,-6.3963,0;
Duplicates	ChEBI177697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177697.sdf