CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185465_s0 (100093)

Formula C₃₉H₄₀O₁₅

MW 748.74

InChIKey UGZFRMOARXMGHU-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.17

logP 3.6167

PSA 260.34

MR 189.837

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.61371

PM7_Total_Energy_ev -9758.49817

PM7_Electronic_Energy_ev -116597.99997

PM7_Dipole_Debye 6.24239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 605.36

PM7_COSMO_Volue_cubic_ang 862.89

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.8957108695652174

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(1~{R},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-6-hydroxy-benzofuran-2-yl]-2,6-dihydroxy-phenyl]-4-methyl-cyclohex-3-ene-1-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)c6ccc(cc6O)O)C)O)CC7C(O7)(C)C)O

Canonical_SMILES CC1=C[C@@H](c2c(O)cc(cc2O)c2cc3c(o2)c(C[C@H]2OC2(C)C)c(cc3)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C39H40O15/c1-15-8-20(19-6-5-18(40)13-24(19)42)29(37(50)53-38-33(47)31(45)32(46)35(52-38)36(48)49)22(9-15)30-25(43)10-17(11-26(30)44)27-12-16-4-7-23(41)21(34(16)51-27)14-28-39(2,3)54-28/h4-7,9-13,20,22,28-29,31-33,35,38,40-47H,8,14H2,1-3H3,(H,48,49)/f/h48H

InChI_3D 1S/C39H40O15/c1-15-8-20(19-6-5-18(40)13-24(19)42)29(37(50)53-38-33(47)31(45)32(46)35(52-38)36(48)49)22(9-15)30-25(43)10-17(11-26(30)44)27-12-16-4-7-23(41)21(34(16)51-27)14-28-39(2,3)54-28/h4-7,9-13,20,22,28-29,31-33,35,38,40-47H,8,14H2,1-3H3,(H,48,49)/t20-,22-,28-,29-,31+,32-,33+,35-,38-/m1/s1

AuxInfo 1/1/N:36,37,38,1,4,2,3,25,21,6,7,5,8,39,22,9,10,15,11,27,13,26,16,19,17,18,20,33,28,12,31,30,32,14,29,24,23,34,35,45,46,49,47,48,52,51,53,41,50,40,42,43,54,44/E:(2,3)(10,11)(25,26)(43,44)(48,49)/F:36,37,38,1,4,2,3,25,21,6,7,5,8,39,22,9,10,15,11,27,13,26,16,19,17,18,20,33,28,12,31,30,32,14,29,24,23,34,35,45,46,49,47,48,52,51,53,50,41,40,42,43,54,44/E:(2,3)(10,11)(25,26)(43,44)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s5;d6s7;s2;;;d9s13;s4d8;s3d13;s6d12;d7s12;s8d11;d5s10;;d21;;;s22;s12s21;s11s25;s23s26s27;s24;s29;s30;s31;;s32;s33;s22;s35;s35;s13s33;d23;d24;s14s20;s29s34;s33s35;s15;s16;s17;s18;s19;s24;s30;s31;s32;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s21;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:.868,-.4978,0;10.1238,-1.5918,0;;10.6252,-2.4571,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;12.129,-1.5916,0;1.736,-.0012,0;4.2858,.5024,0;10.6277,-.722,0;6.291,.5026,0;.868,1.5138,0;1.736,1.0058,0;11.6252,-2.4614,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;11.6328,-.7174,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;8.101,-1.3683,0;10.0571,-5.9631,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;9.1977,-4.4386,0;8.4223,-5.0784,0;7.4865,-4.7258,0;7.3181,-3.7401,0;.868,4.2638,0;8.0935,-3.1004,0;1.8529,4.4371,0;8.4669,3.1093,0;3.3694,5.3104,0;2.1942,3.4972,0;.868,2.5138,0;7.101,-1.364,0;11.0571,-5.9733,0;2.6938,1.3169,0;9.0372,-3.4464,0;1.21,5.2055,0;12.1227,-3.3288,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;9.5483,-6.8239,0;7.5319,-6.5849,0;5.7365,-4.7131,0;6.4542,-2.2182,0;8.5972,-2.2365,0;.8677,-.9978,0;9.6238,-1.5918,0;-.4327,-.2506,0;10.3746,-2.8898,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;12.629,-1.5937,0;7.3996,1.6581,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.2202,.963,0;9.3655,-.1781,0;9.6696,-4.2734,0;8.8024,-5.4033,0;7.3951,-5.2174,0;6.8472,-3.9081,0;.3756,4.3504,0;7.7125,-2.7766,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;3.1198,5.7437,0;3.6189,4.8772,0;3.8026,5.56,0;2.6642,3.6678,0;1.7242,3.3265,0;2.3649,3.0272,0;.368,2.5138,0;1.368,2.5138,0;12.6227,-3.3303,0;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;11.8846,.5812,0;9.7938,-7.2595,0;7.7775,-7.0204,0;5.4834,-5.1442,0;5.9543,-2.2145,0;

Duplicates ChEBI185465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.sdf

Formula	C₃₉H₄₀O₁₅
MW	748.74
InChIKey	UGZFRMOARXMGHU-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.17
logP	3.6167
PSA	260.34
MR	189.837
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.61371
PM7_Total_Energy_ev	-9758.49817
PM7_Electronic_Energy_ev	-116597.99997
PM7_Dipole_Debye	6.24239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	605.36
PM7_COSMO_Volue_cubic_ang	862.89
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.8957108695652174
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(1~{R},2~{R},6~{S})-6-(2,4-dihydroxyphenyl)-2-[4-[7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-6-hydroxy-benzofuran-2-yl]-2,6-dihydroxy-phenyl]-4-methyl-cyclohex-3-ene-1-carbonyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)c6ccc(cc6O)O)C)O)CC7C(O7)(C)C)O
Canonical_SMILES	CC1=C[C@@H](c2c(O)cc(cc2O)c2cc3c(o2)c(C[C@H]2OC2(C)C)c(cc3)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C39H40O15/c1-15-8-20(19-6-5-18(40)13-24(19)42)29(37(50)53-38-33(47)31(45)32(46)35(52-38)36(48)49)22(9-15)30-25(43)10-17(11-26(30)44)27-12-16-4-7-23(41)21(34(16)51-27)14-28-39(2,3)54-28/h4-7,9-13,20,22,28-29,31-33,35,38,40-47H,8,14H2,1-3H3,(H,48,49)/f/h48H
InChI_3D	1S/C39H40O15/c1-15-8-20(19-6-5-18(40)13-24(19)42)29(37(50)53-38-33(47)31(45)32(46)35(52-38)36(48)49)22(9-15)30-25(43)10-17(11-26(30)44)27-12-16-4-7-23(41)21(34(16)51-27)14-28-39(2,3)54-28/h4-7,9-13,20,22,28-29,31-33,35,38,40-47H,8,14H2,1-3H3,(H,48,49)/t20-,22-,28-,29-,31+,32-,33+,35-,38-/m1/s1
AuxInfo	1/1/N:36,37,38,1,4,2,3,25,21,6,7,5,8,39,22,9,10,15,11,27,13,26,16,19,17,18,20,33,28,12,31,30,32,14,29,24,23,34,35,45,46,49,47,48,52,51,53,41,50,40,42,43,54,44/E:(2,3)(10,11)(25,26)(43,44)(48,49)/F:36,37,38,1,4,2,3,25,21,6,7,5,8,39,22,9,10,15,11,27,13,26,16,19,17,18,20,33,28,12,31,30,32,14,29,24,23,34,35,45,46,49,47,48,52,51,53,50,41,40,42,43,54,44/E:(2,3)(10,11)(25,26)(43,44)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1s5;d6s7;s2;;;d9s13;s4d8;s3d13;s6d12;d7s12;s8d11;d5s10;;d21;;;s22;s12s21;s11s25;s23s26s27;s24;s29;s30;s31;;s32;s33;s22;s35;s35;s13s33;d23;d24;s14s20;s29s34;s33s35;s15;s16;s17;s18;s19;s24;s30;s31;s32;s23s34;s1;s2;s3;s4;s5;s6;s7;s8;s21;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:.868,-.4978,0;10.1238,-1.5918,0;;10.6252,-2.4571,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;12.129,-1.5916,0;1.736,-.0012,0;4.2858,.5024,0;10.6277,-.722,0;6.291,.5026,0;.868,1.5138,0;1.736,1.0058,0;11.6252,-2.4614,0;0,1.0058,0;5.7871,-.3672,0;5.7947,1.3767,0;11.6328,-.7174,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;8.101,-1.3683,0;10.0571,-5.9631,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;9.1977,-4.4386,0;8.4223,-5.0784,0;7.4865,-4.7258,0;7.3181,-3.7401,0;.868,4.2638,0;8.0935,-3.1004,0;1.8529,4.4371,0;8.4669,3.1093,0;3.3694,5.3104,0;2.1942,3.4972,0;.868,2.5138,0;7.101,-1.364,0;11.0571,-5.9733,0;2.6938,1.3169,0;9.0372,-3.4464,0;1.21,5.2055,0;12.1227,-3.3288,0;-.8675,1.5032,0;6.2847,-1.2347,0;6.296,2.242,0;12.134,.1479,0;9.5483,-6.8239,0;7.5319,-6.5849,0;5.7365,-4.7131,0;6.4542,-2.2182,0;8.5972,-2.2365,0;.8677,-.9978,0;9.6238,-1.5918,0;-.4327,-.2506,0;10.3746,-2.8898,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;12.629,-1.5937,0;7.3996,1.6581,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.2202,.963,0;9.3655,-.1781,0;9.6696,-4.2734,0;8.8024,-5.4033,0;7.3951,-5.2174,0;6.8472,-3.9081,0;.3756,4.3504,0;7.7125,-2.7766,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;3.1198,5.7437,0;3.6189,4.8772,0;3.8026,5.56,0;2.6642,3.6678,0;1.7242,3.3265,0;2.3649,3.0272,0;.368,2.5138,0;1.368,2.5138,0;12.6227,-3.3303,0;-1.2998,1.252,0;6.7847,-1.2361,0;6.0466,2.6754,0;11.8846,.5812,0;9.7938,-7.2595,0;7.7775,-7.0204,0;5.4834,-5.1442,0;5.9543,-2.2145,0;
Duplicates	ChEBI185465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185465_s0.sdf