CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193355_s0 (106705)

Formula C₂₉H₂₈O₁₀

MW 536.53

InChIKey NWRVFKHYDFCQLB-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -0.38

logP 3.7579

PSA 195.98

MR 141.399

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.78706

PM7_Total_Energy_ev -6893.23341

PM7_Electronic_Energy_ev -71495.95435

PM7_Dipole_Debye 3.23955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 425.89

PM7_COSMO_Volue_cubic_ang 605.76

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.6724719650503412

OPENEYE_Name (1~{S},2~{S},6~{R})-6-(2,4-dihydroxyphenyl)-2-[3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxy-phenyl]-6-hydroxy-4-methyl-cyclohex-3-ene-1-carboxylic acid

SMILES c1cc(c(c(c1C(=O)CCc2ccc(cc2O)O)O)C3C=C(CC(C3C(=O)O)(c4ccc(cc4O)O)O)C)O

Canonical_SMILES Oc1ccc(c(c1)O)CCC(=O)c1ccc(c(c1O)[C@H]1C=C(C)C[C@]([C@H]1C(=O)O)(O)c1ccc(cc1O)O)O

InChI 1/C29H28O10/c1-14-10-19(26(28(37)38)29(39,13-14)20-7-5-17(31)12-24(20)35)25-22(33)9-6-18(27(25)36)21(32)8-3-15-2-4-16(30)11-23(15)34/h2,4-7,9-12,19,26,30-31,33-36,39H,3,8,13H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C29H28O10/c1-14-10-19(26(28(37)38)29(39,13-14)20-7-5-17(31)12-24(20)35)25-22(33)9-6-18(27(25)36)21(32)8-3-15-2-4-16(30)11-23(15)34/h2,4-7,9-12,19,26,30-31,33-36,39H,3,8,13H2,1H3,(H,37,38)/t19-,26-,29+/m1/s1

AuxInfo 1/1/N:27,3,28,6,5,1,2,29,4,19,8,7,23,20,12,14,13,9,24,10,21,15,17,16,11,25,18,22,26,33,32,30,34,36,35,37,31,38,39/E:(37,38)/F:27,3,28,6,5,1,2,29,4,19,8,7,23,20,12,14,13,9,24,10,21,15,17,16,11,25,18,22,26,33,32,30,34,36,35,37,38,31,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s2;;s3;s5d7;s6d8;s4d11;s7d10;s8d12;d9s11;;d19;s9;;s20;s11s19;s22s24;s10s23s25;s20;s12;s21s28;d21;d22;s13;s14;s15;s16;s17;s18;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s23;s23;s24;s25;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;5.233,1.6042,0;-5.1992,.9951,0;;6.0975,1.1016,0;-6.0638,.4926,0;6.9739,2.5991,0;-5.1961,-1.0101,0;-.8675,1.5027,0;5.239,2.6094,0;.8675,1.5027,0;-4.3286,.4925,0;6.968,1.5939,0;-6.0667,-.5075,0;.8675,.4975,0;6.1095,3.1119,0;-4.3227,-.5126,0;0,2.0104,0;1.7458,3.1418,0;2.0861,4.0822,0;-1.735,2.0001,0;3.3705,.7968,0;3.0762,4.2557,0;2.3856,2.3732,0;3.3757,2.5468,0;3.726,3.4889,0;1.443,4.8479,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.235,.2942,0;7.8303,1.0875,0;-6.9334,-1.0062,0;2.3818,-.3797,0;6.1154,4.1119,0;-3.4567,-1.0126,0;0,3.0104,0;2.503,.2994,0;4.8496,4.8305,0;-1.3001,.2469,0;4.7989,1.3561,0;-5.1999,1.4951,0;0,-.5,0;6.0946,.6016,0;-6.4968,.7426,0;7.4091,2.8452,0;-5.1976,-1.5101,0;1.2533,3.0555,0;2.9047,4.7254,0;3.5085,4.507,0;2.5557,1.903,0;3.8677,2.4575,0;1.0601,4.5264,0;1.8258,5.1695,0;1.1214,5.2308,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;8.2651,1.3343,0;-6.9341,-1.5062,0;2.381,-.8797,0;6.5499,4.3593,0;-3.0237,-.7626,0;-.433,3.2604,0;2.0707,.5507,0;4.6782,5.3002,0;

Duplicates ChEBI193355_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.sdf

Formula	C₂₉H₂₈O₁₀
MW	536.53
InChIKey	NWRVFKHYDFCQLB-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-0.38
logP	3.7579
PSA	195.98
MR	141.399
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.78706
PM7_Total_Energy_ev	-6893.23341
PM7_Electronic_Energy_ev	-71495.95435
PM7_Dipole_Debye	3.23955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	425.89
PM7_COSMO_Volue_cubic_ang	605.76
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.6724719650503412
OPENEYE_Name	(1~{S},2~{S},6~{R})-6-(2,4-dihydroxyphenyl)-2-[3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,6-dihydroxy-phenyl]-6-hydroxy-4-methyl-cyclohex-3-ene-1-carboxylic acid
SMILES	c1cc(c(c(c1C(=O)CCc2ccc(cc2O)O)O)C3C=C(CC(C3C(=O)O)(c4ccc(cc4O)O)O)C)O
Canonical_SMILES	Oc1ccc(c(c1)O)CCC(=O)c1ccc(c(c1O)[C@H]1C=C(C)C[C@]([C@H]1C(=O)O)(O)c1ccc(cc1O)O)O
InChI	1/C29H28O10/c1-14-10-19(26(28(37)38)29(39,13-14)20-7-5-17(31)12-24(20)35)25-22(33)9-6-18(27(25)36)21(32)8-3-15-2-4-16(30)11-23(15)34/h2,4-7,9-12,19,26,30-31,33-36,39H,3,8,13H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C29H28O10/c1-14-10-19(26(28(37)38)29(39,13-14)20-7-5-17(31)12-24(20)35)25-22(33)9-6-18(27(25)36)21(32)8-3-15-2-4-16(30)11-23(15)34/h2,4-7,9-12,19,26,30-31,33-36,39H,3,8,13H2,1H3,(H,37,38)/t19-,26-,29+/m1/s1
AuxInfo	1/1/N:27,3,28,6,5,1,2,29,4,19,8,7,23,20,12,14,13,9,24,10,21,15,17,16,11,25,18,22,26,33,32,30,34,36,35,37,31,38,39/E:(37,38)/F:27,3,28,6,5,1,2,29,4,19,8,7,23,20,12,14,13,9,24,10,21,15,17,16,11,25,18,22,26,33,32,30,34,36,35,37,38,31,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s2;;s3;s5d7;s6d8;s4d11;s7d10;s8d12;d9s11;;d19;s9;;s20;s11s19;s22s24;s10s23s25;s20;s12;s21s28;d21;d22;s13;s14;s15;s16;s17;s18;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s23;s23;s24;s25;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;5.233,1.6042,0;-5.1992,.9951,0;;6.0975,1.1016,0;-6.0638,.4926,0;6.9739,2.5991,0;-5.1961,-1.0101,0;-.8675,1.5027,0;5.239,2.6094,0;.8675,1.5027,0;-4.3286,.4925,0;6.968,1.5939,0;-6.0667,-.5075,0;.8675,.4975,0;6.1095,3.1119,0;-4.3227,-.5126,0;0,2.0104,0;1.7458,3.1418,0;2.0861,4.0822,0;-1.735,2.0001,0;3.3705,.7968,0;3.0762,4.2557,0;2.3856,2.3732,0;3.3757,2.5468,0;3.726,3.4889,0;1.443,4.8479,0;-3.4641,.995,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.235,.2942,0;7.8303,1.0875,0;-6.9334,-1.0062,0;2.3818,-.3797,0;6.1154,4.1119,0;-3.4567,-1.0126,0;0,3.0104,0;2.503,.2994,0;4.8496,4.8305,0;-1.3001,.2469,0;4.7989,1.3561,0;-5.1999,1.4951,0;0,-.5,0;6.0946,.6016,0;-6.4968,.7426,0;7.4091,2.8452,0;-5.1976,-1.5101,0;1.2533,3.0555,0;2.9047,4.7254,0;3.5085,4.507,0;2.5557,1.903,0;3.8677,2.4575,0;1.0601,4.5264,0;1.8258,5.1695,0;1.1214,5.2308,0;-3.7154,1.4273,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;8.2651,1.3343,0;-6.9341,-1.5062,0;2.381,-.8797,0;6.5499,4.3593,0;-3.0237,-.7626,0;-.433,3.2604,0;2.0707,.5507,0;4.6782,5.3002,0;
Duplicates	ChEBI193355_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193355_s0.sdf