CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI512 (137)

Formula C₄₃H₃₆O₁₈

MW 840.75

InChIKey VTHDRBWIVRFQKI-MPMZVGHZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 18

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 2.74

logP 4.3806

PSA 304.34

MR 213.687

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.94066

PM7_Total_Energy_ev -11080.96289

PM7_Electronic_Energy_ev -123390.80575

PM7_Dipole_Debye 2.5195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 764.12

PM7_COSMO_Volue_cubic_ang 936.42

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.1288104710375557

OPENEYE_Name (3~{R},5~{R})-1,3,4,5-tetrakis[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexanecarboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2CC(CC(C2OC(=O)C=Cc3ccc(c(c3)O)O)OC(=O)C=Cc4ccc(c(c4)O)O)(C(=O)O)OC(=O)C=Cc5ccc(c(c5)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/f/h56H

InChI_3D 1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1

AuxInfo 1/1/N:1,2,3,4,25,26,27,28,5,6,7,8,29,30,31,32,9,10,11,12,38,39,13,14,15,16,17,18,19,20,21,22,23,24,40,41,33,34,35,36,42,37,43,49,50,51,52,53,54,55,56,44,45,46,47,48,57,58,59,60,61/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(23,24)(27,28)(31,32)(35,36)(37,38)(44,45)(48,49)(52,53)(56,57)(58,59)/F:1,2,3,4,25,26,27,28,5,6,7,8,29,30,31,32,9,10,11,12,38,39,13,14,15,16,17,18,19,20,21,22,23,24,40,41,33,34,35,36,42,37,43,49,50,51,52,53,54,55,56,44,45,46,47,57,48,58,59,60,61/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(23,24)(27,28)(31,32)(35,36)(37,38)(44,45)(48,49)(52,53)(58,59)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s1d9;s2d10;s3d11;s4d12;s5;s6;s7;s8;s9d17;s10d18;s11d19;s12d20;s13;s14;s15;s16;w25;w26;w27;w28;s29;s30;s31;s32;;;;s38;s39;s40s41;s37s38s39;d33;d34;d35;d36;d37;s17;s18;s19;s20;s21;s22;s23;s24;s37;s33s40;s34s41;s35s42;s36s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s29;s30;s31;s32;s38;s38;s39;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:;10.4164,5.6109,0;3.5852,5.8017,0;13.1017,.6746,0;-.8675,.4975,0;11.2795,6.1159,0;3.5794,6.8017,0;14.0876,.5076,0;.8675,1.5027,0;11.2884,4.1108,0;5.3203,5.8068,0;12.8071,-1.0354,0;.8675,.4975,0;10.4164,4.6109,0;4.4512,5.3017,0;12.4596,-.0922,0;-.8675,1.5027,0;12.1515,5.6159,0;4.4484,7.3068,0;14.4351,-.4356,0;0,2.0104,0;12.1604,4.6108,0;5.3233,6.8119,0;13.7966,-1.2119,0;1.7328,-.0038,0;9.5511,4.1096,0;4.4527,4.3017,0;11.4744,.0791,0;2.5995,.495,0;9.5525,3.1096,0;5.3194,3.8029,0;10.8335,-.6885,0;3.4648,-.0063,0;8.6872,2.6084,0;5.3209,2.8029,0;9.8482,-.5173,0;7.4806,-2.7353,0;6.4924,-1.1544,0;7.8209,-.0386,0;5.8459,-.3847,0;7.1744,.7312,0;6.1902,.5542,0;7.4832,-.9853,0;3.4634,-1.0063,0;7.8205,3.1071,0;4.4556,2.3017,0;9.5039,.4215,0;8.3459,-3.2365,0;-1.735,2.0001,0;13.0146,6.1209,0;4.4426,8.3068,0;15.4211,-.6025,0;0,3.0104,0;13.0278,4.1133,0;6.1879,7.3144,0;14.1423,-2.1503,0;6.6138,-3.234,0;4.3316,.4925,0;8.6887,1.6084,0;6.1876,2.3042,0;9.2073,-1.2849,0;0,-.5,0;9.9827,5.8596,0;3.1529,5.5504,0;12.9288,1.1437,0;-1.3001,.2469,0;11.2773,6.6159,0;3.1453,7.0498,0;14.407,.8923,0;1.3012,1.7514,0;11.2883,3.6108,0;5.7533,5.5568,0;12.4861,-1.4187,0;1.7321,-.5038,0;9.1177,4.359,0;4.02,4.051,0;11.3022,.5485,0;2.6003,.995,0;9.9859,2.8602,0;5.7521,4.0535,0;11.0056,-1.158,0;6.059,-1.4038,0;6.6618,-1.6249,0;8.255,-.2866,0;8.1414,.3453,0;5.5243,-.7676,0;7.0023,1.2006,0;5.6978,.6412,0;-2.1673,1.7489,0;13.0117,6.6209,0;4.0081,8.5543,0;15.7399,-.2173,0;-.433,3.2604,0;13.4601,4.3645,0;6.1864,7.8144,0;14.635,-2.2352,0;6.6131,-3.734,0;

Duplicates ChEBI512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.sdf

Formula	C₄₃H₃₆O₁₈
MW	840.75
InChIKey	VTHDRBWIVRFQKI-MPMZVGHZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	18
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	2.74
logP	4.3806
PSA	304.34
MR	213.687
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.94066
PM7_Total_Energy_ev	-11080.96289
PM7_Electronic_Energy_ev	-123390.80575
PM7_Dipole_Debye	2.5195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	764.12
PM7_COSMO_Volue_cubic_ang	936.42
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.1288104710375557
OPENEYE_Name	(3~{R},5~{R})-1,3,4,5-tetrakis[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexanecarboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2CC(CC(C2OC(=O)C=Cc3ccc(c(c3)O)O)OC(=O)C=Cc4ccc(c(c4)O)O)(C(=O)O)OC(=O)C=Cc5ccc(c(c5)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/f/h56H
InChI_3D	1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1
AuxInfo	1/1/N:1,2,3,4,25,26,27,28,5,6,7,8,29,30,31,32,9,10,11,12,38,39,13,14,15,16,17,18,19,20,21,22,23,24,40,41,33,34,35,36,42,37,43,49,50,51,52,53,54,55,56,44,45,46,47,48,57,58,59,60,61/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(23,24)(27,28)(31,32)(35,36)(37,38)(44,45)(48,49)(52,53)(56,57)(58,59)/F:1,2,3,4,25,26,27,28,5,6,7,8,29,30,31,32,9,10,11,12,38,39,13,14,15,16,17,18,19,20,21,22,23,24,40,41,33,34,35,36,42,37,43,49,50,51,52,53,54,55,56,44,45,46,47,57,48,58,59,60,61/E:(1,2)(5,6)(9,10)(13,14)(17,18)(21,22)(23,24)(27,28)(31,32)(35,36)(37,38)(44,45)(48,49)(52,53)(58,59)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;s1d9;s2d10;s3d11;s4d12;s5;s6;s7;s8;s9d17;s10d18;s11d19;s12d20;s13;s14;s15;s16;w25;w26;w27;w28;s29;s30;s31;s32;;;;s38;s39;s40s41;s37s38s39;d33;d34;d35;d36;d37;s17;s18;s19;s20;s21;s22;s23;s24;s37;s33s40;s34s41;s35s42;s36s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s29;s30;s31;s32;s38;s38;s39;s39;s40;s41;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:;10.4164,5.6109,0;3.5852,5.8017,0;13.1017,.6746,0;-.8675,.4975,0;11.2795,6.1159,0;3.5794,6.8017,0;14.0876,.5076,0;.8675,1.5027,0;11.2884,4.1108,0;5.3203,5.8068,0;12.8071,-1.0354,0;.8675,.4975,0;10.4164,4.6109,0;4.4512,5.3017,0;12.4596,-.0922,0;-.8675,1.5027,0;12.1515,5.6159,0;4.4484,7.3068,0;14.4351,-.4356,0;0,2.0104,0;12.1604,4.6108,0;5.3233,6.8119,0;13.7966,-1.2119,0;1.7328,-.0038,0;9.5511,4.1096,0;4.4527,4.3017,0;11.4744,.0791,0;2.5995,.495,0;9.5525,3.1096,0;5.3194,3.8029,0;10.8335,-.6885,0;3.4648,-.0063,0;8.6872,2.6084,0;5.3209,2.8029,0;9.8482,-.5173,0;7.4806,-2.7353,0;6.4924,-1.1544,0;7.8209,-.0386,0;5.8459,-.3847,0;7.1744,.7312,0;6.1902,.5542,0;7.4832,-.9853,0;3.4634,-1.0063,0;7.8205,3.1071,0;4.4556,2.3017,0;9.5039,.4215,0;8.3459,-3.2365,0;-1.735,2.0001,0;13.0146,6.1209,0;4.4426,8.3068,0;15.4211,-.6025,0;0,3.0104,0;13.0278,4.1133,0;6.1879,7.3144,0;14.1423,-2.1503,0;6.6138,-3.234,0;4.3316,.4925,0;8.6887,1.6084,0;6.1876,2.3042,0;9.2073,-1.2849,0;0,-.5,0;9.9827,5.8596,0;3.1529,5.5504,0;12.9288,1.1437,0;-1.3001,.2469,0;11.2773,6.6159,0;3.1453,7.0498,0;14.407,.8923,0;1.3012,1.7514,0;11.2883,3.6108,0;5.7533,5.5568,0;12.4861,-1.4187,0;1.7321,-.5038,0;9.1177,4.359,0;4.02,4.051,0;11.3022,.5485,0;2.6003,.995,0;9.9859,2.8602,0;5.7521,4.0535,0;11.0056,-1.158,0;6.059,-1.4038,0;6.6618,-1.6249,0;8.255,-.2866,0;8.1414,.3453,0;5.5243,-.7676,0;7.0023,1.2006,0;5.6978,.6412,0;-2.1673,1.7489,0;13.0117,6.6209,0;4.0081,8.5543,0;15.7399,-.2173,0;-.433,3.2604,0;13.4601,4.3645,0;6.1864,7.8144,0;14.635,-2.2352,0;6.6131,-3.734,0;
Duplicates	ChEBI512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI512.sdf