CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184829_s0 (99520)

Formula C₃₆H₃₀O₁₅

MW 702.62

InChIKey WOKXBARCXUHWCV-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.23

logP 2.5867

PSA 249.97

MR 171.895

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.26981

PM7_Total_Energy_ev -9255.28414

PM7_Electronic_Energy_ev -102394.48208

PM7_Dipole_Debye 6.466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 567.86

PM7_COSMO_Volue_cubic_ang 756.84

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.2730758393641

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl]-7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-chroman-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C(=O)CC(O5)c7cccc(c7)O

Canonical_SMILES Oc1cccc(c1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1

InChI 1/C36H30O15/c37-16-8-4-7-15(9-16)21-12-19(40)25-23(50-36-31(45)29(43)30(44)34(51-36)35(46)47)13-20(41)26(33(25)48-21)27-28(42)24-18(39)10-17(38)11-22(24)49-32(27)14-5-2-1-3-6-14/h1-11,13,21,27,29-32,34,36-39,41,43-45H,12H2,(H,46,47)/f/h46H

InChI_3D 1S/C36H30O15/c37-16-8-4-7-15(9-16)21-12-19(40)25-23(50-36-31(45)29(43)30(44)34(51-36)35(46)47)13-20(41)26(33(25)48-21)27-28(42)24-18(39)10-17(38)11-22(24)49-32(27)14-5-2-1-3-6-14/h1-11,13,21,27,29-32,34,36-39,41,43-45H,12H2,(H,46,47)/t21-,27+,29+,30-,31-,32-,34-,36-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,28,12,15,16,20,21,22,25,24,31,18,23,13,14,17,29,26,34,33,35,30,19,32,27,36,43,44,45,37,46,38,49,48,50,39,47,41,40,51,42/E:(2,3)(5,6)(46,47)/F:1,2,3,4,5,6,7,8,9,11,10,28,12,15,16,20,21,22,25,24,31,18,23,13,14,17,29,26,34,33,35,30,19,32,27,36,43,44,45,37,46,38,49,48,50,47,39,41,40,51,42/E:(2,3)(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;;;d5s6;s7d9;;d10s13;d14s17;d8s9;s10d11;s11d13;d12s14;s12d17;s14;s13;;s25;s17s26;s15s29;s16s28;s27;s32;s33;s34;s35;d25;d26;d27;s18s30;s19s31;s32s36;s20;s21;s22;s24;s27;s33;s34;s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.773,4.5336,0;5.416,3.7676,0;3.7872,4.3654,0;2.8118,-2.8147,0;5.0697,2.824,0;3.4409,3.4218,0;3.6796,-2.3177,0;2.8112,-3.8198,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;9.8544,.6921,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;9.5063,1.6295,0;9.5037,2.6347,0;8.6349,3.13,0;7.7687,2.6302,0;7.7713,1.625,0;7.731,-1.0199,0;2.5998,-1.5032,0;9.2167,-.0781,0;2.6052,1.5109,0;4.7626,-1.543,0;8.6401,1.1196,0;3.6777,-5.3281,0;-.8675,1.5031,0;.8675,-1.4978,0;4.1736,1.8794,0;10.8404,.5249,0;10.0948,4.2819,0;7.5078,4.4687,0;6.7842,2.455,0;7.428,.6858,0;4.9453,5.0029,0;5.9085,3.8538,0;3.4674,4.7498,0;2.3793,-2.5637,0;5.3911,2.441,0;2.948,3.3377,0;3.6799,-1.8177,0;2.3773,-4.0683,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;9.9983,1.7186,0;9.9964,2.5497,0;8.9549,3.5142,0;7.5974,3.1,0;7.2788,1.7116,0;3.2446,-5.5778,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.6808,1.795,0;11.0144,.0562,0;10.5868,4.3709,0;7.6781,4.9389,0;6.4622,2.8375,0;

Duplicates ChEBI184829_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.sdf

Formula	C₃₆H₃₀O₁₅
MW	702.62
InChIKey	WOKXBARCXUHWCV-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.23
logP	2.5867
PSA	249.97
MR	171.895
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.26981
PM7_Total_Energy_ev	-9255.28414
PM7_Electronic_Energy_ev	-102394.48208
PM7_Dipole_Debye	6.466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	567.86
PM7_COSMO_Volue_cubic_ang	756.84
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.2730758393641
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(2~{S})-8-[(2~{R},3~{S})-5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl]-7-hydroxy-2-(3-hydroxyphenyl)-4-oxo-chroman-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C(=O)CC(O5)c7cccc(c7)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O)[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1
InChI	1/C36H30O15/c37-16-8-4-7-15(9-16)21-12-19(40)25-23(50-36-31(45)29(43)30(44)34(51-36)35(46)47)13-20(41)26(33(25)48-21)27-28(42)24-18(39)10-17(38)11-22(24)49-32(27)14-5-2-1-3-6-14/h1-11,13,21,27,29-32,34,36-39,41,43-45H,12H2,(H,46,47)/f/h46H
InChI_3D	1S/C36H30O15/c37-16-8-4-7-15(9-16)21-12-19(40)25-23(50-36-31(45)29(43)30(44)34(51-36)35(46)47)13-20(41)26(33(25)48-21)27-28(42)24-18(39)10-17(38)11-22(24)49-32(27)14-5-2-1-3-6-14/h1-11,13,21,27,29-32,34,36-39,41,43-45H,12H2,(H,46,47)/t21-,27+,29+,30-,31-,32-,34-,36-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,28,12,15,16,20,21,22,25,24,31,18,23,13,14,17,29,26,34,33,35,30,19,32,27,36,43,44,45,37,46,38,49,48,50,39,47,41,40,51,42/E:(2,3)(5,6)(46,47)/F:1,2,3,4,5,6,7,8,9,11,10,28,12,15,16,20,21,22,25,24,31,18,23,13,14,17,29,26,34,33,35,30,19,32,27,36,43,44,45,37,46,38,49,48,50,47,39,41,40,51,42/E:(2,3)(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;;;d5s6;s7d9;;d10s13;d14s17;d8s9;s10d11;s11d13;d12s14;s12d17;s14;s13;;s25;s17s26;s15s29;s16s28;s27;s32;s33;s34;s35;d25;d26;d27;s18s30;s19s31;s32s36;s20;s21;s22;s24;s27;s33;s34;s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;/rC:4.773,4.5336,0;5.416,3.7676,0;3.7872,4.3654,0;2.8118,-2.8147,0;5.0697,2.824,0;3.4409,3.4218,0;3.6796,-2.3177,0;2.8112,-3.8198,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;6.7463,-1.1944,0;2.6026,-.5032,0;9.8544,.6921,0;6.4042,-2.1407,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;9.5063,1.6295,0;9.5037,2.6347,0;8.6349,3.13,0;7.7687,2.6302,0;7.7713,1.625,0;7.731,-1.0199,0;2.5998,-1.5032,0;9.2167,-.0781,0;2.6052,1.5109,0;4.7626,-1.543,0;8.6401,1.1196,0;3.6777,-5.3281,0;-.8675,1.5031,0;.8675,-1.4978,0;4.1736,1.8794,0;10.8404,.5249,0;10.0948,4.2819,0;7.5078,4.4687,0;6.7842,2.455,0;7.428,.6858,0;4.9453,5.0029,0;5.9085,3.8538,0;3.4674,4.7498,0;2.3793,-2.5637,0;5.3911,2.441,0;2.948,3.3377,0;3.6799,-1.8177,0;2.3773,-4.0683,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;6.4044,-2.6407,0;6.8967,-2.2269,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;9.9983,1.7186,0;9.9964,2.5497,0;8.9549,3.5142,0;7.5974,3.1,0;7.2788,1.7116,0;3.2446,-5.5778,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.6808,1.795,0;11.0144,.0562,0;10.5868,4.3709,0;7.6781,4.9389,0;6.4622,2.8375,0;
Duplicates	ChEBI184829_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184829_s0.sdf