CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192389_s0 (106014)

Formula C₃₃H₃₈O₂₃

MW 802.65

InChIKey MBLCMVKVVNMTFV-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 23

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.75

logP -5.1493

PSA 385.88

MR 175.273

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -887.74557

PM7_Total_Energy_ev -11356.35291

PM7_Electronic_Energy_ev -126992.59136

PM7_Dipole_Debye 1.76982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 655.96

PM7_COSMO_Volue_cubic_ang 842.65

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.2921433341655226

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)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](C(=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[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/f/h48H

InChI_3D 1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15+,17-,18-,20-,21-,22+,23+,24-,25-,28+,29+,31-,32+,33-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,32,33,6,11,9,10,12,8,27,28,7,22,23,14,20,19,21,18,25,24,13,15,17,26,16,29,30,31,52,53,40,41,42,48,49,34,46,45,47,44,51,50,35,43,54,36,38,39,55,37,56/E:(48,49)/F:1,2,3,5,4,32,33,6,11,9,10,12,8,27,28,7,22,23,14,20,19,21,18,25,24,13,15,17,26,16,29,30,31,52,53,40,41,42,48,49,34,46,45,47,44,51,50,43,35,54,36,38,39,55,37,56/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d14;d16;s8s13;s17s29;s27s30;s28s31;s9;s10;s12;s16;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s11s29;s15s31;s26s30;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;-2.3728,.226,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;-1.732,1.0005,0;7.7108,-2.2011,0;4.9846,-2.6326,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;-1.5038,-.2688,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;-.8675,1.5031,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;-2.5415,-.2447,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;-1.4088,.6191,0;7.3885,-1.8188,0;5.4771,-2.5462,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9475,3.5016,0;7.3874,1.2435,0;.4343,-1.7476,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;-1.5008,-.7688,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;

Duplicates ChEBI192389_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.sdf

Formula	C₃₃H₃₈O₂₃
MW	802.65
InChIKey	MBLCMVKVVNMTFV-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	23
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.75
logP	-5.1493
PSA	385.88
MR	175.273
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-887.74557
PM7_Total_Energy_ev	-11356.35291
PM7_Electronic_Energy_ev	-126992.59136
PM7_Dipole_Debye	1.76982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	655.96
PM7_COSMO_Volue_cubic_ang	842.65
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.2921433341655226
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)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](C(=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[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/f/h48H
InChI_3D	1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15+,17-,18-,20-,21-,22+,23+,24-,25-,28+,29+,31-,32+,33-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,32,33,6,11,9,10,12,8,27,28,7,22,23,14,20,19,21,18,25,24,13,15,17,26,16,29,30,31,52,53,40,41,42,48,49,34,46,45,47,44,51,50,35,43,54,36,38,39,55,37,56/E:(48,49)/F:1,2,3,5,4,32,33,6,11,9,10,12,8,27,28,7,22,23,14,20,19,21,18,25,24,13,15,17,26,16,29,30,31,52,53,40,41,42,48,49,34,46,45,47,44,51,50,43,35,54,36,38,39,55,37,56/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;;s20;s21;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d14;d16;s8s13;s17s29;s27s30;s28s31;s9;s10;s12;s16;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s11s29;s15s31;s26s30;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;-2.3728,.226,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;-1.732,1.0005,0;7.7108,-2.2011,0;4.9846,-2.6326,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;-1.5038,-.2688,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;-.8675,1.5031,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;-2.5415,-.2447,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;-1.4088,.6191,0;7.3885,-1.8188,0;5.4771,-2.5462,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9475,3.5016,0;7.3874,1.2435,0;.4343,-1.7476,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;-1.5008,-.7688,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;
Duplicates	ChEBI192389_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192389_s0.sdf