CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192015_s0 (105715)

Formula C₂₇H₃₄O₁₆

MW 614.56

InChIKey QTRNMQGMJVCPJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.43

logP -3.5077

PSA 268.68

MR 138.578

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.01463

PM7_Total_Energy_ev -8499.06903

PM7_Electronic_Energy_ev -86350.73922

PM7_Dipole_Debye 2.38565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 518.61

PM7_COSMO_Volue_cubic_ang 658.51

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.3559483344663494

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-3,5-dihydroxy-2-[4-hydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)O)O)c2ccc(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/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2

InChI_3D 1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2/t14-,17+,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,13,27,26,6,11,7,9,12,15,8,10,23,22,19,18,17,16,21,20,14,25,24,41,40,31,32,33,37,36,35,34,39,38,43,28,42,30,29/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;s8s14;s22s24;s23s25;s9;s12;s15;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s11s25;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.1128,1.3409,0;-3.3584,.3957,0;8.7618,2.1018,0;-3.7096,1.332,0;7.1284,1.5168,0;-2.3728,.226,0;8.4229,3.0481,0;-3.0688,2.1065,0;6.7895,2.4632,0;-1.732,1.0005,0;8.4388,4.7981,0;-2.4882,3.7574,0;2.6052,1.5109,0;7.435,3.2336,0;-2.0768,1.9447,0;4.8533,4.7648,0;.8675,-1.4978,0;4.4613,.1679,0;7.5074,-.301,0;-3.3479,-1.3543,0;9.8771,.7533,0;-5.2173,.4436,0;6.1428,1.3473,0;-1.5038,-.2688,0;8.4479,5.798,0;-2.1564,4.7007,0;6.1476,3.23,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.5443,1.0883,0;-3.8501,.305,0;9.1963,2.3491,0;-4.034,1.7125,0;7.1268,1.0168,0;-2.5415,-.2447,0;8.9159,3.1314,0;-3.504,2.3526,0;6.3556,2.2145,0;-1.4088,.6191,0;8.9388,4.7935,0;7.9388,4.8026,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;1.3004,-1.748,0;4.7818,-.2159,0;7.8272,-.6854,0;-3.7794,-1.6068,0;10.3701,.8366,0;-5.6525,.6898,0;5.9699,.8782,0;-1.5008,-.7688,0;8.8832,6.0441,0;-2.4819,5.0802,0;

Duplicates ChEBI192015_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.sdf

Formula	C₂₇H₃₄O₁₆
MW	614.56
InChIKey	QTRNMQGMJVCPJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.43
logP	-3.5077
PSA	268.68
MR	138.578
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.01463
PM7_Total_Energy_ev	-8499.06903
PM7_Electronic_Energy_ev	-86350.73922
PM7_Dipole_Debye	2.38565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	518.61
PM7_COSMO_Volue_cubic_ang	658.51
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.3559483344663494
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S})-3,5-dihydroxy-2-[4-hydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)O)O)c2ccc(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/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2
InChI_3D	1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2/t14-,17+,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,13,27,26,6,11,7,9,12,15,8,10,23,22,19,18,17,16,21,20,14,25,24,41,40,31,32,33,37,36,35,34,39,38,43,28,42,30,29/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;s8s14;s22s24;s23s25;s9;s12;s15;s16;s17;s18;s19;s20;s21;s26;s27;s10s24;s11s25;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.1128,1.3409,0;-3.3584,.3957,0;8.7618,2.1018,0;-3.7096,1.332,0;7.1284,1.5168,0;-2.3728,.226,0;8.4229,3.0481,0;-3.0688,2.1065,0;6.7895,2.4632,0;-1.732,1.0005,0;8.4388,4.7981,0;-2.4882,3.7574,0;2.6052,1.5109,0;7.435,3.2336,0;-2.0768,1.9447,0;4.8533,4.7648,0;.8675,-1.4978,0;4.4613,.1679,0;7.5074,-.301,0;-3.3479,-1.3543,0;9.8771,.7533,0;-5.2173,.4436,0;6.1428,1.3473,0;-1.5038,-.2688,0;8.4479,5.798,0;-2.1564,4.7007,0;6.1476,3.23,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.5443,1.0883,0;-3.8501,.305,0;9.1963,2.3491,0;-4.034,1.7125,0;7.1268,1.0168,0;-2.5415,-.2447,0;8.9159,3.1314,0;-3.504,2.3526,0;6.3556,2.2145,0;-1.4088,.6191,0;8.9388,4.7935,0;7.9388,4.8026,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;1.3004,-1.748,0;4.7818,-.2159,0;7.8272,-.6854,0;-3.7794,-1.6068,0;10.3701,.8366,0;-5.6525,.6898,0;5.9699,.8782,0;-1.5008,-.7688,0;8.8832,6.0441,0;-2.4819,5.0802,0;
Duplicates	ChEBI192015_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192015_s0.sdf