CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180893_s0 (96680)

Formula C₃₉H₅₀O₂₅

MW 918.81

InChIKey QLLBJLPRDZPFEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 25

HB_Donor 15

HB_Acceptor 16

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -5

logP -5.3622

PSA 407.5

MR 204.723

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -977.07775

PM7_Total_Energy_ev -12845.51373

PM7_Electronic_Energy_ev -164619.27583

PM7_Dipole_Debye 6.65523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 715.18

PM7_COSMO_Volue_cubic_ang 994.57

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.9691771140609635

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(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-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)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/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3

InChI_3D 1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3/t10-,11-,18-,19-,21-,22-,23-,25-,26-,27-,28+,29-,30-,31-,32+,33-,36-,37-,38-,39+/m0/s1

AuxInfo 1/0/N:36,37,1,2,3,5,4,38,39,28,31,6,11,9,10,12,8,29,30,7,20,22,21,14,16,18,17,19,26,24,25,27,23,13,15,35,33,32,34,60,46,47,48,53,55,54,40,49,51,50,52,58,56,57,59,64,42,45,61,41,44,43,63,62/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s16;s17;s18;s19;s17;s18;s16;s19;s20;s22;s21;s23;s24;s27;s25;s26;s28;s31;s29;s30;d14;s8s13;s28s35;s30s32;s29s34;s31s33;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s38;s11s32;s15s33;s23s34;s35s39;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/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;-5.77,-.3048,0;-1.1701,4.2122,0;6.5194,-7.8914,0;5.2766,-3.5934,0;-6.4144,.46,0;-2.1556,4.0423,0;7.5068,-7.7329,0;6.263,-3.4291,0;-.5258,3.4474,0;5.8839,-7.1192,0;-4.7845,-.1349,0;4.6366,-2.8249,0;-6.0697,1.4043,0;7.8623,-6.7927,0;-2.5003,3.098,0;6.613,-2.4868,0;-.8705,2.5031,0;4.9866,-1.8826,0;6.2395,-6.179,0;-4.4399,.8093,0;-7.0547,1.5769,0;7.752,-1.1582,0;9.0091,-5.4708,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;7.2305,-6.011,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;4.9939,-8.7489,0;3.7561,-4.4598,0;-7.5379,-.8817,0;-2.1506,5.7923,0;7.4816,-9.4827,0;.3402,2.9474,0;4.3786,-6.2268,0;-3.0617,-.4421,0;3.7734,-2.3201,0;9.6643,-4.7154,0;-.8675,1.5031,0;4.9893,-.8827,0;6.248,-5.179,0;-3.7933,1.5722,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-6.203,-.5548,0;-1.3403,4.6823,0;6.6841,-8.3635,0;5.444,-4.0645,0;-6.8474,.71,0;-2.6479,4.1301,0;7.998,-7.8264,0;6.7547,-3.5197,0;-.2048,3.8307,0;5.5585,-7.4988,0;-4.786,-.6349,0;4.3134,-3.2064,0;-6.0712,1.9043,0;8.2917,-7.0489,0;-2.9326,3.3493,0;7.0439,-2.7405,0;-.378,2.4168,0;4.4946,-1.7935,0;5.748,-6.087,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;9.3868,-5.7984,0;8.6314,-5.1431,0;-2.7654,2.0119,0;-3.5283,2.6584,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;4.9881,-9.2489,0;3.7533,-4.9598,0;-8.0304,-.7954,0;-2.5829,6.0435,0;7.9109,-9.739,0;.7732,3.1974,0;3.9427,-6.4718,0;-2.8916,-.9123,0;3.339,-2.5676,0;10.1553,-4.8103,0;

Duplicates ChEBI180893_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.sdf

Formula	C₃₉H₅₀O₂₅
MW	918.81
InChIKey	QLLBJLPRDZPFEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	25
HB_Donor	15
HB_Acceptor	16
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-5
logP	-5.3622
PSA	407.5
MR	204.723
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-977.07775
PM7_Total_Energy_ev	-12845.51373
PM7_Electronic_Energy_ev	-164619.27583
PM7_Dipole_Debye	6.65523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	715.18
PM7_COSMO_Volue_cubic_ang	994.57
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.9691771140609635
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(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-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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)COC5C(C(C(C(O5)C)O)O)O)O)O)O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)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/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3
InChI_3D	1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3/t10-,11-,18-,19-,21-,22-,23-,25-,26-,27-,28+,29-,30-,31-,32+,33-,36-,37-,38-,39+/m0/s1
AuxInfo	1/0/N:36,37,1,2,3,5,4,38,39,28,31,6,11,9,10,12,8,29,30,7,20,22,21,14,16,18,17,19,26,24,25,27,23,13,15,35,33,32,34,60,46,47,48,53,55,54,40,49,51,50,52,58,56,57,59,64,42,45,61,41,44,43,63,62/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s16;s17;s18;s19;s17;s18;s16;s19;s20;s22;s21;s23;s24;s27;s25;s26;s28;s31;s29;s30;d14;s8s13;s28s35;s30s32;s29s34;s31s33;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s38;s11s32;s15s33;s23s34;s35s39;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/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;-5.77,-.3048,0;-1.1701,4.2122,0;6.5194,-7.8914,0;5.2766,-3.5934,0;-6.4144,.46,0;-2.1556,4.0423,0;7.5068,-7.7329,0;6.263,-3.4291,0;-.5258,3.4474,0;5.8839,-7.1192,0;-4.7845,-.1349,0;4.6366,-2.8249,0;-6.0697,1.4043,0;7.8623,-6.7927,0;-2.5003,3.098,0;6.613,-2.4868,0;-.8705,2.5031,0;4.9866,-1.8826,0;6.2395,-6.179,0;-4.4399,.8093,0;-7.0547,1.5769,0;7.752,-1.1582,0;9.0091,-5.4708,0;-3.1468,2.3351,0;2.5998,-1.5032,0;2.6052,1.5109,0;-5.0807,1.5837,0;-1.8595,2.3236,0;7.2305,-6.011,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-5.1746,-1.9504,0;.3454,5.0872,0;4.9939,-8.7489,0;3.7561,-4.4598,0;-7.5379,-.8817,0;-2.1506,5.7923,0;7.4816,-9.4827,0;.3402,2.9474,0;4.3786,-6.2268,0;-3.0617,-.4421,0;3.7734,-2.3201,0;9.6643,-4.7154,0;-.8675,1.5031,0;4.9893,-.8827,0;6.248,-5.179,0;-3.7933,1.5722,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-6.203,-.5548,0;-1.3403,4.6823,0;6.6841,-8.3635,0;5.444,-4.0645,0;-6.8474,.71,0;-2.6479,4.1301,0;7.998,-7.8264,0;6.7547,-3.5197,0;-.2048,3.8307,0;5.5585,-7.4988,0;-4.786,-.6349,0;4.3134,-3.2064,0;-6.0712,1.9043,0;8.2917,-7.0489,0;-2.9326,3.3493,0;7.0439,-2.7405,0;-.378,2.4168,0;4.4946,-1.7935,0;5.748,-6.087,0;-4.0076,.5581,0;-7.141,1.0844,0;-6.9683,2.0694,0;-7.5472,1.6632,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;9.3868,-5.7984,0;8.6314,-5.1431,0;-2.7654,2.0119,0;-3.5283,2.6584,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-5.4968,-2.3328,0;.3454,5.5872,0;4.9881,-9.2489,0;3.7533,-4.9598,0;-8.0304,-.7954,0;-2.5829,6.0435,0;7.9109,-9.739,0;.7732,3.1974,0;3.9427,-6.4718,0;-2.8916,-.9123,0;3.339,-2.5676,0;10.1553,-4.8103,0;
Duplicates	ChEBI180893_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180893_s0.sdf