CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184318_s0 (99055)

Formula C₃₄H₃₄O₁₄

MW 666.63

InChIKey MRMXMGQCEWCBPS-BPGVPZAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 14

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.63

logP 2.5742

PSA 254.9

MR 168.968

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.65489

PM7_Total_Energy_ev -8768.92979

PM7_Electronic_Energy_ev -84450.12261

PM7_Dipole_Debye 5.58159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 609.77

PM7_COSMO_Volue_cubic_ang 752.14

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.638455590897969

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-2-[4-[(1~{R},5~{S},6~{S})-6-carboxy-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-3,5-dihydroxy-phenyl]vinyl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)O)c4ccc(cc4O)O)C)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES CC1=C[C@@H](c2c(O)cc(cc2O)/C=C/c2ccc(cc2O)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O

InChI 1/C34H34O14/c1-14-8-20(19-7-5-17(35)12-23(19)37)26(32(43)44)21(9-14)27-24(38)10-15(11-25(27)39)2-3-16-4-6-18(13-22(16)36)47-34-30(42)28(40)29(41)31(48-34)33(45)46/h2-7,9-13,20-21,26,28-31,34-42H,8H2,1H3,(H,43,44)(H,45,46)/f/h43,45H

InChI_3D 1S/C34H34O14/c1-14-8-20(19-7-5-17(35)12-23(19)37)26(32(43)44)21(9-14)27-24(38)10-15(11-25(27)39)2-3-16-4-6-18(13-22(16)36)47-34-30(42)28(40)29(41)31(48-34)33(45)46/h2-7,9-13,20-21,26,28-31,34-42H,8H2,1H3,(H,43,44)(H,45,46)/b3-2+/t20-,21-,26+,28+,29-,30+,31-,34+/m1/s1

AuxInfo 1/1/N:34,22,21,1,4,3,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,23,24,33,38,41,42,39,40,46,45,47,35,43,36,44,48,37/E:(10,11)(24,25)(38,39)(43,44)(45,46)/F:34,22,21,1,4,3,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,23,24,33,38,41,42,39,40,46,45,47,43,35,44,36,48,37/E:(10,11)(24,25)(38,39)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;d5s6;s2;;s4d7;s3d8;s5d12;d6s12;s8d9;s7d11;;d19;s9;s10w21;;;s20;s12s19;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;d23;d24;s29s33;s13;s15;s16;s17;s18;s23;s24;s30;s31;s32;s14s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:3.5305,3.7227,0;11.8937,7.2882,0;2.5458,3.5487,0;12.245,8.2246,0;7.1301,3.4744,0;6.8305,5.1834,0;13.8713,7.6198,0;2.8429,1.8392,0;4.1748,2.9511,0;6.4858,4.2392,0;12.5346,6.5138,0;8.4603,4.5884,0;13.2305,8.3943,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;13.5266,6.6756,0;10.179,3.8803,0;11.0435,3.3777,0;5.1595,3.1252,0;5.5011,4.0651,0;9.9358,6.7331,0;-1.2132,2.441,0;11.9139,3.8701,0;10.1849,4.8855,0;11.9199,4.8753,0;11.0554,5.3881,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;11.0376,2.3777,0;8.9503,6.5633,0;-.5734,3.2096,0;0,2.0104,0;13.5776,9.3321,0;8.7565,2.8766,0;8.1625,6.3022,0;4.4751,1.2378,0;14.1641,5.9052,0;10.2815,7.6714,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;11.4006,7.2055,0;2.2253,3.9325,0;11.9262,8.6098,0;6.9586,3.0047,0;6.5084,5.5658,0;14.364,7.7047,0;2.6694,1.3703,0;9.7449,3.6323,0;5.4811,2.7424,0;5.1795,4.4479,0;12.4069,3.9535,0;12.0813,3.3989,0;10.0148,5.3557,0;12.4116,4.7846,0;11.3798,5.7686,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;11.5376,2.3748,0;10.5376,2.3807,0;11.0347,1.8778,0;14.0705,9.4163,0;8.5843,2.4071,0;7.8415,6.6855,0;4.9677,1.3234,0;13.9898,5.4365,0;9.9616,8.0557,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184318_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.sdf

Formula	C₃₄H₃₄O₁₄
MW	666.63
InChIKey	MRMXMGQCEWCBPS-BPGVPZAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	14
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.63
logP	2.5742
PSA	254.9
MR	168.968
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.65489
PM7_Total_Energy_ev	-8768.92979
PM7_Electronic_Energy_ev	-84450.12261
PM7_Dipole_Debye	5.58159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	609.77
PM7_COSMO_Volue_cubic_ang	752.14
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.638455590897969
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-2-[4-[(1~{R},5~{S},6~{S})-6-carboxy-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-3,5-dihydroxy-phenyl]vinyl]-3-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)C3C=C(CC(C3C(=O)O)c4ccc(cc4O)O)C)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	CC1=C[C@@H](c2c(O)cc(cc2O)/C=C/c2ccc(cc2O)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H](C1)c1ccc(cc1O)O)C(=O)O
InChI	1/C34H34O14/c1-14-8-20(19-7-5-17(35)12-23(19)37)26(32(43)44)21(9-14)27-24(38)10-15(11-25(27)39)2-3-16-4-6-18(13-22(16)36)47-34-30(42)28(40)29(41)31(48-34)33(45)46/h2-7,9-13,20-21,26,28-31,34-42H,8H2,1H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D	1S/C34H34O14/c1-14-8-20(19-7-5-17(35)12-23(19)37)26(32(43)44)21(9-14)27-24(38)10-15(11-25(27)39)2-3-16-4-6-18(13-22(16)36)47-34-30(42)28(40)29(41)31(48-34)33(45)46/h2-7,9-13,20-21,26,28-31,34-42H,8H2,1H3,(H,43,44)(H,45,46)/b3-2+/t20-,21-,26+,28+,29-,30+,31-,34+/m1/s1
AuxInfo	1/1/N:34,22,21,1,4,3,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,23,24,33,38,41,42,39,40,46,45,47,35,43,36,44,48,37/E:(10,11)(24,25)(38,39)(43,44)(45,46)/F:34,22,21,1,4,3,2,25,19,5,6,7,8,20,10,9,13,14,11,27,26,17,18,15,16,28,12,31,30,32,29,23,24,33,38,41,42,39,40,46,45,47,43,35,44,36,48,37/E:(10,11)(24,25)(38,39)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;d5s6;s2;;s4d7;s3d8;s5d12;d6s12;s8d9;s7d11;;d19;s9;s10w21;;;s20;s12s19;s11s25;s23s26s27;s24;s29;s30;s31;s32;s20;d23;d24;s29s33;s13;s15;s16;s17;s18;s23;s24;s30;s31;s32;s14s33;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s22;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:3.5305,3.7227,0;11.8937,7.2882,0;2.5458,3.5487,0;12.245,8.2246,0;7.1301,3.4744,0;6.8305,5.1834,0;13.8713,7.6198,0;2.8429,1.8392,0;4.1748,2.9511,0;6.4858,4.2392,0;12.5346,6.5138,0;8.4603,4.5884,0;13.2305,8.3943,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;13.5266,6.6756,0;10.179,3.8803,0;11.0435,3.3777,0;5.1595,3.1252,0;5.5011,4.0651,0;9.9358,6.7331,0;-1.2132,2.441,0;11.9139,3.8701,0;10.1849,4.8855,0;11.9199,4.8753,0;11.0554,5.3881,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;11.0376,2.3777,0;8.9503,6.5633,0;-.5734,3.2096,0;0,2.0104,0;13.5776,9.3321,0;8.7565,2.8766,0;8.1625,6.3022,0;4.4751,1.2378,0;14.1641,5.9052,0;10.2815,7.6714,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;3.702,4.1924,0;11.4006,7.2055,0;2.2253,3.9325,0;11.9262,8.6098,0;6.9586,3.0047,0;6.5084,5.5658,0;14.364,7.7047,0;2.6694,1.3703,0;9.7449,3.6323,0;5.4811,2.7424,0;5.1795,4.4479,0;12.4069,3.9535,0;12.0813,3.3989,0;10.0148,5.3557,0;12.4116,4.7846,0;11.3798,5.7686,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;11.5376,2.3748,0;10.5376,2.3807,0;11.0347,1.8778,0;14.0705,9.4163,0;8.5843,2.4071,0;7.8415,6.6855,0;4.9677,1.3234,0;13.9898,5.4365,0;9.9616,8.0557,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184318_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184318_s0.sdf