CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182702_s0 (97704)

Formula C₃₃H₄₀O₂₁

MW 772.67

InChIKey SPUFXPFDJYNCFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.43

logP -4.214

PSA 348.58

MR 173.501

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -822.32213

PM7_Total_Energy_ev -10792.86497

PM7_Electronic_Energy_ev -128977.07579

PM7_Dipole_Debye 1.48893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 565.08

PM7_COSMO_Volue_cubic_ang 828.11

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.3365690842536293

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3

InChI_3D 1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1

AuxInfo 1/0/N:31,1,2,3,5,4,32,33,25,6,11,9,10,12,8,26,27,7,19,20,21,14,16,17,18,24,22,23,13,15,30,28,29,51,39,40,41,45,46,47,34,42,43,44,50,48,49,54,36,52,35,37,38,53/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s30;s26s28;s27s29;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;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;s51;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4673,-5.0035,0;-3.3584,.3957,0;5.2766,-3.5934,0;11.8238,-4.0691,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;-2.4882,3.7574,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;11.4471,-6.7533,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;13.3266,-4.9659,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.9585,-5.0969,0;-3.8501,.305,0;5.444,-4.0645,0;12.1503,-3.6905,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;-3.504,2.3526,0;6.9384,-2.1072,0;-1.4088,.6191,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;11.8772,-7.0083,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;13.7631,-4.7222,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;8.9496,-6.5251,0;-2.4819,5.0802,0;

Duplicates ChEBI182702_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.sdf

Formula	C₃₃H₄₀O₂₁
MW	772.67
InChIKey	SPUFXPFDJYNCFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.43
logP	-4.214
PSA	348.58
MR	173.501
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-822.32213
PM7_Total_Energy_ev	-10792.86497
PM7_Electronic_Energy_ev	-128977.07579
PM7_Dipole_Debye	1.48893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	565.08
PM7_COSMO_Volue_cubic_ang	828.11
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.3365690842536293
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3
InChI_3D	1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1
AuxInfo	1/0/N:31,1,2,3,5,4,32,33,25,6,11,9,10,12,8,26,27,7,19,20,21,14,16,17,18,24,22,23,13,15,30,28,29,51,39,40,41,45,46,47,34,42,43,44,50,48,49,54,36,52,35,37,38,53/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s17;s18;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s30;s26s28;s27s29;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;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;s51;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;11.4673,-5.0035,0;-3.3584,.3957,0;5.2766,-3.5934,0;11.8238,-4.0691,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;10.4809,-5.1676,0;11.1874,-3.2911,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.8444,-4.3896,0;10.616,-1.637,0;-2.4882,3.7574,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;10.1944,-3.4474,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;11.4471,-6.7533,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;13.3266,-4.9659,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-2.1564,4.7007,0;-.8675,1.5031,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;11.9585,-5.0969,0;-3.8501,.305,0;5.444,-4.0645,0;12.1503,-3.6905,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;10.6469,-5.6393,0;11.624,-3.0474,0;-3.504,2.3526,0;6.9384,-2.1072,0;-1.4088,.6191,0;4.4946,-1.7935,0;9.519,-4.7692,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;11.8772,-7.0083,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;13.7631,-4.7222,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;8.9496,-6.5251,0;-2.4819,5.0802,0;
Duplicates	ChEBI182702_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182702_s0.sdf