CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192438_s0 (106048)

Formula C₃₄H₄₂O₂₃

MW 818.69

InChIKey POYUZVAGWZVXKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 23

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.84

logP -5.5841

PSA 378.04

MR 180.894

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -886.97026

PM7_Total_Energy_ev -11532.5377

PM7_Electronic_Energy_ev -134269.59976

PM7_Dipole_Debye 12.90325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 664.54

PM7_COSMO_Volue_cubic_ang 880.3

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.747351474201474

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

SMILES c1c(cc(c(c1OC2C(C(C(C(O2)CO)O)O)O)O)OC)c3c(c(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2cc(OC)c(c(c2)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3

InChI_3D 1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3/t15-,16-,17+,20+,21+,22+,24-,25-,26-,27-,28-,29-,32+,33+,34-/m0/s1

AuxInfo 1/0/N:31,2,1,4,3,33,32,34,5,10,11,7,9,8,26,25,27,6,12,20,19,21,14,17,16,18,23,22,24,13,15,29,28,30,52,51,53,40,41,46,45,47,35,43,42,44,49,48,50,56,55,36,54,38,37,39,57/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s25;s26;s27;d14;s7s13;s25s28;s26s29;s27s30;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s33;s34;s8s28;s10s29;s9s31;s15s30;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.0145,5.6106,0;-3.3584,.3957,0;5.2766,-3.5934,0;3.6516,6.3815,0;-3.7096,1.332,0;6.263,-3.4291,0;3.3581,4.6715,0;-2.3728,.226,0;4.6366,-2.8249,0;4.6423,6.2114,0;-3.0688,2.1065,0;6.613,-2.4868,0;4.3488,4.5014,0;-1.732,1.0005,0;4.9866,-1.8826,0;7.8117,1.4882,0;6.3631,6.5299,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.9959,5.2706,0;-2.0768,1.9447,0;5.9766,-1.7088,0;.8675,-1.4978,0;6.9552,3.0005,0;1.5021,4.7302,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;2.1304,7.2466,0;-5.2173,.4436,0;6.248,-5.179,0;3.3616,3.6715,0;-1.5038,-.2688,0;3.7734,-2.3201,0;7.3464,6.7119,0;-2.1564,4.7007,0;8.4028,-.3989,0;5.2151,4.002,0;-.8675,1.5031,0;6.9431,.9928,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;2.691,5.9919,0;-3.8501,.305,0;5.444,-4.0645,0;3.82,6.8523,0;-4.034,1.7125,0;6.7547,-3.5197,0;2.8659,4.5834,0;-2.5415,-.2447,0;4.3134,-3.2064,0;4.639,6.7114,0;-3.504,2.3526,0;7.0439,-2.7405,0;4.179,4.0312,0;-1.4088,.6191,0;4.4946,-1.7935,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.2721,7.0216,0;6.454,6.0383,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.3004,-1.748,0;6.9563,3.5005,0;1.0682,4.9787,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;2.1271,7.7466,0;-5.6525,.6898,0;6.6789,-5.4327,0;2.9295,3.4199,0;-1.5008,-.7688,0;3.339,-2.5676,0;7.5134,7.1832,0;-2.4819,5.0802,0;8.8943,-.491,0;

Duplicates ChEBI192438_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.sdf

Formula	C₃₄H₄₂O₂₃
MW	818.69
InChIKey	POYUZVAGWZVXKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	23
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.84
logP	-5.5841
PSA	378.04
MR	180.894
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-886.97026
PM7_Total_Energy_ev	-11532.5377
PM7_Electronic_Energy_ev	-134269.59976
PM7_Dipole_Debye	12.90325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	664.54
PM7_COSMO_Volue_cubic_ang	880.3
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.747351474201474
OPENEYE_Name	5-hydroxy-2-[4-hydroxy-3-methoxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2~{S},3~{S},4~{S},5~{S},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-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1c(cc(c(c1OC2C(C(C(C(O2)CO)O)O)O)O)OC)c3c(c(=O)c4c(o3)cc(cc4O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2cc(OC)c(c(c2)O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3
InChI_3D	1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3/t15-,16-,17+,20+,21+,22+,24-,25-,26-,27-,28-,29-,32+,33+,34-/m0/s1
AuxInfo	1/0/N:31,2,1,4,3,33,32,34,5,10,11,7,9,8,26,25,27,6,12,20,19,21,14,17,16,18,23,22,24,13,15,29,28,30,52,51,53,40,41,46,45,47,35,43,42,44,49,48,50,56,55,36,54,38,37,39,57/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;;s25;s26;s27;d14;s7s13;s25s28;s26s29;s27s30;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s32;s33;s34;s8s28;s10s29;s9s31;s15s30;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.0145,5.6106,0;-3.3584,.3957,0;5.2766,-3.5934,0;3.6516,6.3815,0;-3.7096,1.332,0;6.263,-3.4291,0;3.3581,4.6715,0;-2.3728,.226,0;4.6366,-2.8249,0;4.6423,6.2114,0;-3.0688,2.1065,0;6.613,-2.4868,0;4.3488,4.5014,0;-1.732,1.0005,0;4.9866,-1.8826,0;7.8117,1.4882,0;6.3631,6.5299,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.9959,5.2706,0;-2.0768,1.9447,0;5.9766,-1.7088,0;.8675,-1.4978,0;6.9552,3.0005,0;1.5021,4.7302,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;2.1304,7.2466,0;-5.2173,.4436,0;6.248,-5.179,0;3.3616,3.6715,0;-1.5038,-.2688,0;3.7734,-2.3201,0;7.3464,6.7119,0;-2.1564,4.7007,0;8.4028,-.3989,0;5.2151,4.002,0;-.8675,1.5031,0;6.9431,.9928,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;2.691,5.9919,0;-3.8501,.305,0;5.444,-4.0645,0;3.82,6.8523,0;-4.034,1.7125,0;6.7547,-3.5197,0;2.8659,4.5834,0;-2.5415,-.2447,0;4.3134,-3.2064,0;4.639,6.7114,0;-3.504,2.3526,0;7.0439,-2.7405,0;4.179,4.0312,0;-1.4088,.6191,0;4.4946,-1.7935,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;6.2721,7.0216,0;6.454,6.0383,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;1.3004,-1.748,0;6.9563,3.5005,0;1.0682,4.9787,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;2.1271,7.7466,0;-5.6525,.6898,0;6.6789,-5.4327,0;2.9295,3.4199,0;-1.5008,-.7688,0;3.339,-2.5676,0;7.5134,7.1832,0;-2.4819,5.0802,0;8.8943,-.491,0;
Duplicates	ChEBI192438_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192438_s0.sdf