CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191525_s0 (105315)

Formula C₄₂H₄₀O₂₅

MW 944.76

InChIKey XBLARMNPRFOJOC-DJIPNTEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 113

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 25

HB_Donor 12

HB_Acceptor 17

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -0.73

logP -2.0549

PSA 405.86

MR 214.08

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -922.13615

PM7_Total_Energy_ev -13079.23039

PM7_Electronic_Energy_ev -161774.3937

PM7_Dipole_Debye 7.01399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 747.92

PM7_COSMO_Volue_cubic_ang 1013.03

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 3.311946473401076

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC(=O)C=Cc7ccc(cc7)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)O[C@@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)C(=O)O

InChI 1/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/f/h54,56,58H

InChI_3D 1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26+,27+,28+,29-,30+,31+,32+,33-,34+,35+,36+,40-,41+,42+/m0/s1

AuxInfo 1/1/N:3,4,22,1,2,7,8,5,6,23,10,9,19,13,11,16,15,17,18,21,20,14,24,12,34,31,33,35,37,32,36,28,30,29,39,38,25,27,26,40,42,41,53,52,54,43,44,61,58,60,62,63,59,45,55,47,57,46,56,64,48,65,66,49,51,50,67/E:(1,2)(4,5)(6,7)(8,9)(54,55)(56,57)(58,59)/F:3,4,22,1,2,7,8,5,6,23,10,9,19,13,11,16,15,17,18,21,20,14,24,12,34,31,33,35,37,32,36,28,30,29,39,38,25,27,26,40,42,41,53,52,54,43,44,61,58,60,62,63,59,55,45,57,47,56,46,64,48,65,66,49,51,50,67/E:(1,2)(4,5)(6,7)(8,9)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;;s11d19;s12s19;s13;w22;s23;;;;s25;s26;s27;s28;s29;s30;s31;s33;s32;s34;s36;s35;s37;s38;s39;d21;d24;d25;d26;d27;s14s20;s28s40;s29s41;s30s42;s15;s16;s18;s25;s26;s27;s31;s32;s33;s34;s35;s37;s17s42;s24s38;s36s40;s39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;-8.693,3.7558,0;-7.821,2.2558,0;5.2157,3.002,0;6.0797,1.4974,0;-9.562,3.2506,0;-8.69,1.7506,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-7.8269,3.2558,0;1.7374,1.0057,0;6.088,2.5025,0;-9.5649,2.2454,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.9624,3.7584,0;-6.0949,3.261,0;-5.2303,3.7636,0;-4.1918,9.6728,0;-.2345,6.1838,0;-2.0881,-2.0854,0;-5.1747,9.4884,0;-1.7449,5.2998,0;-2.083,-.3354,0;-6.1658,9.6561,0;-2.0924,6.243,0;-3.0731,-.509,0;-6.801,8.8838,0;-3.713,.2595,0;-3.0784,6.4099,0;-6.4552,7.9454,0;-3.7204,5.6431,0;-3.3728,1.1999,0;-5.4641,7.7778,0;-3.3729,4.6999,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-4.3628,3.2662,0;-3.5407,8.9138,0;.6344,5.6889,0;-1.2235,-2.5879,0;2.6052,1.5109,0;-4.8188,8.5484,0;-2.3833,4.5235,0;-1.7328,.6068,0;6.9552,3.0005,0;-10.4295,1.7428,0;.8675,-1.4978,0;-3.86,10.6161,0;-.2405,7.1838,0;-2.9556,-2.5828,0;-7.689,10.5177,0;-2.0983,7.243,0;-4.5911,-1.3796,0;-8.3113,7.9998,0;-5.2285,1.1345,0;-6.4448,6.1955,0;-1.5182,1.8762,0;-5.2333,4.7636,0;-4.5966,7.2804,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;-8.6938,4.2558,0;-7.3869,2.0077,0;5.2154,3.502,0;6.5114,1.2451,0;-9.995,3.5005,0;-8.6871,1.2506,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.9639,4.2584,0;-6.0934,2.761,0;-5.1791,9.9884,0;-1.4205,4.9193,0;-1.591,-.4246,0;-5.9985,10.1273,0;-1.6004,6.3323,0;-2.903,-.9792,0;-7.1254,9.2643,0;-4.0351,-.1229,0;-2.9097,6.8806,0;-6.9472,7.8562,0;-4.0426,6.0255,0;-3.8653,1.2863,0;-5.6328,7.3071,0;-3.8651,4.6121,0;-2.5542,1.8432,0;6.9563,3.5005,0;-10.8632,1.9915,0;.4343,-1.7476,0;-3.3686,10.7083,0;.191,7.4363,0;-2.957,-3.0828,0;-7.6935,11.0176,0;-1.6668,7.4955,0;-4.5926,-1.8796,0;-8.7458,8.2472,0;-5.6615,.8845,0;-6.8763,5.9429,0;

Duplicates ChEBI191525_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.sdf

Formula	C₄₂H₄₀O₂₅
MW	944.76
InChIKey	XBLARMNPRFOJOC-DJIPNTEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	113
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	25
HB_Donor	12
HB_Acceptor	17
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-0.73
logP	-2.0549
PSA	405.86
MR	214.08
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-922.13615
PM7_Total_Energy_ev	-13079.23039
PM7_Electronic_Energy_ev	-161774.3937
PM7_Dipole_Debye	7.01399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	747.92
PM7_COSMO_Volue_cubic_ang	1013.03
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	3.311946473401076
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{R},4~{R},5~{R},6~{S})-2-carboxy-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-3-yl]oxy-3-hydroxy-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC(=O)C=Cc7ccc(cc7)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)O[C@@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)C(=O)O
InChI	1/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/f/h54,56,58H
InChI_3D	1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26+,27+,28+,29-,30+,31+,32+,33-,34+,35+,36+,40-,41+,42+/m0/s1
AuxInfo	1/1/N:3,4,22,1,2,7,8,5,6,23,10,9,19,13,11,16,15,17,18,21,20,14,24,12,34,31,33,35,37,32,36,28,30,29,39,38,25,27,26,40,42,41,53,52,54,43,44,61,58,60,62,63,59,45,55,47,57,46,56,64,48,65,66,49,51,50,67/E:(1,2)(4,5)(6,7)(8,9)(54,55)(56,57)(58,59)/F:3,4,22,1,2,7,8,5,6,23,10,9,19,13,11,16,15,17,18,21,20,14,24,12,34,31,33,35,37,32,36,28,30,29,39,38,25,27,26,40,42,41,53,52,54,43,44,61,58,60,62,63,59,55,45,57,47,56,46,64,48,65,66,49,51,50,67/E:(1,2)(4,5)(6,7)(8,9)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;;s3d4;d9s12;s5d6;s7d8;s9d10;s10d12;;s11d19;s12s19;s13;w22;s23;;;;s25;s26;s27;s28;s29;s30;s31;s33;s32;s34;s36;s35;s37;s38;s39;d21;d24;d25;d26;d27;s14s20;s28s40;s29s41;s30s42;s15;s16;s18;s25;s26;s27;s31;s32;s33;s34;s35;s37;s17s42;s24s38;s36s40;s39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;-8.693,3.7558,0;-7.821,2.2558,0;5.2157,3.002,0;6.0797,1.4974,0;-9.562,3.2506,0;-8.69,1.7506,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;-7.8269,3.2558,0;1.7374,1.0057,0;6.088,2.5025,0;-9.5649,2.2454,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-6.9624,3.7584,0;-6.0949,3.261,0;-5.2303,3.7636,0;-4.1918,9.6728,0;-.2345,6.1838,0;-2.0881,-2.0854,0;-5.1747,9.4884,0;-1.7449,5.2998,0;-2.083,-.3354,0;-6.1658,9.6561,0;-2.0924,6.243,0;-3.0731,-.509,0;-6.801,8.8838,0;-3.713,.2595,0;-3.0784,6.4099,0;-6.4552,7.9454,0;-3.7204,5.6431,0;-3.3728,1.1999,0;-5.4641,7.7778,0;-3.3729,4.6999,0;-2.3827,1.3736,0;2.5998,-1.5032,0;-4.3628,3.2662,0;-3.5407,8.9138,0;.6344,5.6889,0;-1.2235,-2.5879,0;2.6052,1.5109,0;-4.8188,8.5484,0;-2.3833,4.5235,0;-1.7328,.6068,0;6.9552,3.0005,0;-10.4295,1.7428,0;.8675,-1.4978,0;-3.86,10.6161,0;-.2405,7.1838,0;-2.9556,-2.5828,0;-7.689,10.5177,0;-2.0983,7.243,0;-4.5911,-1.3796,0;-8.3113,7.9998,0;-5.2285,1.1345,0;-6.4448,6.1955,0;-1.5182,1.8762,0;-5.2333,4.7636,0;-4.5966,7.2804,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;-8.6938,4.2558,0;-7.3869,2.0077,0;5.2154,3.502,0;6.5114,1.2451,0;-9.995,3.5005,0;-8.6871,1.2506,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-6.9639,4.2584,0;-6.0934,2.761,0;-5.1791,9.9884,0;-1.4205,4.9193,0;-1.591,-.4246,0;-5.9985,10.1273,0;-1.6004,6.3323,0;-2.903,-.9792,0;-7.1254,9.2643,0;-4.0351,-.1229,0;-2.9097,6.8806,0;-6.9472,7.8562,0;-4.0426,6.0255,0;-3.8653,1.2863,0;-5.6328,7.3071,0;-3.8651,4.6121,0;-2.5542,1.8432,0;6.9563,3.5005,0;-10.8632,1.9915,0;.4343,-1.7476,0;-3.3686,10.7083,0;.191,7.4363,0;-2.957,-3.0828,0;-7.6935,11.0176,0;-1.6668,7.4955,0;-4.5926,-1.8796,0;-8.7458,8.2472,0;-5.6615,.8845,0;-6.8763,5.9429,0;
Duplicates	ChEBI191525_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191525_s0.sdf