CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184519_s0 (99224)

Formula C₄₂H₄₆O₂₅

MW 950.81

InChIKey XXCKFJNPDRDYOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 25

HB_Donor 15

HB_Acceptor 17

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -3.8

logP -3.215

PSA 415.34

MR 218.319

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -933.47637

PM7_Total_Energy_ev -13159.35951

PM7_Electronic_Energy_ev -171757.85032

PM7_Dipole_Debye 6.6977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 737.59

PM7_COSMO_Volue_cubic_ang 1028.18

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.1660388273082254

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C=Cc7ccc(c(c7)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2

InChI_3D 1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24+,25+,28+,29+,30+,32+,33+,34-,35+,38+,39-,40-,41+,42-/m1/s1

AuxInfo 1/0/N:2,22,1,4,3,23,6,5,8,7,40,41,42,11,9,17,14,13,16,15,18,12,35,36,34,24,10,30,29,28,20,25,27,26,31,19,21,33,32,37,38,39,62,63,53,50,49,52,51,54,44,60,59,58,43,55,57,56,61,65,45,47,48,46,64,66,67/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;s9;s10;d19s20;s11;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s36;s34;d20;d24;s12s19;s34s37;s35s38;s36s39;s13;s14;s15;s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s40;s41;s21s38;s24s42;s33s37;s32s39;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.2102,1.0006,0;15.759,-10.9187,0;6.0796,1.4948,0;16.623,-11.4224,0;4.3484,2.5066,0;14.8808,-12.4152,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;14.888,-11.41,0;1.7374,1.0057,0;6.0834,2.5,0;16.6158,-12.4275,0;5.2178,3.011,0;15.7447,-12.929,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;14.0263,-10.9026,0;13.156,-11.3951,0;12.2943,-10.8877,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;1.8423,-4.108,0;8.7439,-3.3488,0;10.5623,-10.8729,0;2.5998,-1.5032,0;12.3029,-9.8878,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9528,2.9942,0;17.4797,-12.9311,0;5.2216,4.011,0;15.7376,-13.929,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;11.424,-11.3803,0;7.4306,-8.3808,0;6.4536,-4.9181,0;5.2083,.5006,0;15.7626,-10.4187,0;6.5113,1.2425,0;17.0574,-11.1748,0;3.9156,2.7569,0;14.4453,-12.6608,0;.8678,2.0138,0;-.4327,-.2506,0;14.0306,-10.4026,0;13.1517,-11.8951,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.3798,-9.6053,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;10.816,-10.442,0;10.3086,-11.3037,0;7.3841,2.7412,0;17.9138,-12.683,0;5.6556,4.2593,0;16.1688,-14.1821,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;.9795,-5.1108,0;8.3216,-2.0951,0;

Duplicates ChEBI184519_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.sdf

Formula	C₄₂H₄₆O₂₅
MW	950.81
InChIKey	XXCKFJNPDRDYOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	25
HB_Donor	15
HB_Acceptor	17
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-3.8
logP	-3.215
PSA	415.34
MR	218.319
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-933.47637
PM7_Total_Energy_ev	-13159.35951
PM7_Electronic_Energy_ev	-171757.85032
PM7_Dipole_Debye	6.6977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	737.59
PM7_COSMO_Volue_cubic_ang	1028.18
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.1660388273082254
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C=Cc7ccc(c(c7)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2
InChI_3D	1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24+,25+,28+,29+,30+,32+,33+,34-,35+,38+,39-,40-,41+,42-/m1/s1
AuxInfo	1/0/N:2,22,1,4,3,23,6,5,8,7,40,41,42,11,9,17,14,13,16,15,18,12,35,36,34,24,10,30,29,28,20,25,27,26,31,19,21,33,32,37,38,39,62,63,53,50,49,52,51,54,44,60,59,58,43,55,57,56,61,65,45,47,48,46,64,66,67/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;;s2d6;d7s10;s3;s4;s5d13;s6d14;s7d8;s8d10;s9;s10;d19s20;s11;w22;s23;;;;s25;s26;s27;s25;s26;s27;s28;s29;s30;s31;s32;s33;s35;s36;s34;d20;d24;s12s19;s34s37;s35s38;s36s39;s13;s14;s15;s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s40;s41;s21s38;s24s42;s33s37;s32s39;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:5.2102,1.0006,0;15.759,-10.9187,0;6.0796,1.4948,0;16.623,-11.4224,0;4.3484,2.5066,0;14.8808,-12.4152,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;14.888,-11.41,0;1.7374,1.0057,0;6.0834,2.5,0;16.6158,-12.4275,0;5.2178,3.011,0;15.7447,-12.929,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;14.0263,-10.9026,0;13.156,-11.3951,0;12.2943,-10.8877,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;1.8423,-4.108,0;8.7439,-3.3488,0;10.5623,-10.8729,0;2.5998,-1.5032,0;12.3029,-9.8878,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9528,2.9942,0;17.4797,-12.9311,0;5.2216,4.011,0;15.7376,-13.929,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;11.424,-11.3803,0;7.4306,-8.3808,0;6.4536,-4.9181,0;5.2083,.5006,0;15.7626,-10.4187,0;6.5113,1.2425,0;17.0574,-11.1748,0;3.9156,2.7569,0;14.4453,-12.6608,0;.8678,2.0138,0;-.4327,-.2506,0;14.0306,-10.4026,0;13.1517,-11.8951,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.3798,-9.6053,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;10.816,-10.442,0;10.3086,-11.3037,0;7.3841,2.7412,0;17.9138,-12.683,0;5.6556,4.2593,0;16.1688,-14.1821,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;.9795,-5.1108,0;8.3216,-2.0951,0;
Duplicates	ChEBI184519_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184519_s0.sdf