CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15246 (12335)

Formula C₂₆H₂₂O₁₀

MW 494.45

InChIKey YMGFTDKNIWPMGF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 3.3429

PSA 184.98

MR 130.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.17658

PM7_Total_Energy_ev -6442.35178

PM7_Electronic_Energy_ev -56534.6728

PM7_Dipole_Debye 2.73248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 447.73

PM7_COSMO_Volue_cubic_ang 591.81

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.8089355995055625

OPENEYE_Name (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-[2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid

SMILES c1cc(c(cc1C=Cc2c(ccc(c2O)O)C=CC(=O)OC(C(=O)O)Cc3ccc(c(c3)O)O)O)O

Canonical_SMILES O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O

InChI 1/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/f/h34H

InChI_3D 1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1

AuxInfo 1/1/N:19,1,3,2,20,21,4,6,5,22,7,8,25,9,12,10,11,13,15,14,16,17,26,23,18,24,29,31,30,32,33,27,34,28,35,36/E:(34,35)/F:19,1,3,2,20,21,4,6,5,22,7,8,25,9,12,10,11,13,15,14,16,17,26,23,18,24,29,31,30,32,33,27,34,35,28,36/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2;d10;s3d8;s4;s5;s6;s7d13;s8d15;s11d14;s9;s10;s11w19;w20;s22;;s12;s24s25;d23;d24;s13;s14;s15;s16;s17;s18;s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:;3.4575,-3.0115,0;1.9787,-7.7419,0;-.8675,.4975,0;4.3272,-2.5178,0;2.48,-8.6073,0;.8675,1.5027,0;.4748,-8.6073,0;.8675,.4975,0;2.5922,-2.5102,0;2.5966,-1.505,0;.9787,-7.7375,0;-.8675,1.5027,0;4.3316,-1.5126,0;1.9761,-9.477,0;0,2.0104,0;.9709,-9.4815,0;3.4664,-1.0011,0;1.7328,-.0038,0;1.7247,-3.0076,0;1.7313,-1.0038,0;1.7218,-4.0076,0;.8543,-4.5051,0;-.8837,-6.5,0;.4813,-6.87,0;-.0162,-6.0025,0;-.0103,-4.0025,0;-1.7482,-5.9974,0;-1.735,2.0001,0;5.2013,-1.019,0;2.4773,-10.3423,0;0,3.0104,0;.4696,-10.3467,0;3.4708,-.0011,0;-.8866,-7.5,0;.8513,-5.5051,0;0,-.5,0;3.4553,-3.5115,0;2.2294,-7.3093,0;-1.3001,.2469,0;4.7587,-2.7704,0;2.98,-8.6073,0;1.3012,1.7514,0;-.0252,-8.6051,0;2.1662,.2456,0;1.2925,-2.7564,0;1.298,-1.2531,0;2.1541,-4.2589,0;.0475,-7.1187,0;.915,-6.6213,0;-.2649,-5.5688,0;-2.1673,1.7489,0;5.6325,-1.2722,0;2.9773,-10.3416,0;-.433,3.2604,0;.719,-10.7801,0;3.9049,.2469,0;-1.3204,-7.7487,0;

Duplicates DB15246

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.sdf

Formula	C₂₆H₂₂O₁₀
MW	494.45
InChIKey	YMGFTDKNIWPMGF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	3.3429
PSA	184.98
MR	130.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.17658
PM7_Total_Energy_ev	-6442.35178
PM7_Electronic_Energy_ev	-56534.6728
PM7_Dipole_Debye	2.73248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	447.73
PM7_COSMO_Volue_cubic_ang	591.81
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.8089355995055625
OPENEYE_Name	(2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-[2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-propanoic acid
SMILES	c1cc(c(cc1C=Cc2c(ccc(c2O)O)C=CC(=O)OC(C(=O)O)Cc3ccc(c(c3)O)O)O)O
Canonical_SMILES	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O
InChI	1/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/f/h34H
InChI_3D	1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
AuxInfo	1/1/N:19,1,3,2,20,21,4,6,5,22,7,8,25,9,12,10,11,13,15,14,16,17,26,23,18,24,29,31,30,32,33,27,34,28,35,36/E:(34,35)/F:19,1,3,2,20,21,4,6,5,22,7,8,25,9,12,10,11,13,15,14,16,17,26,23,18,24,29,31,30,32,33,27,34,35,28,36/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2;d10;s3d8;s4;s5;s6;s7d13;s8d15;s11d14;s9;s10;s11w19;w20;s22;;s12;s24s25;d23;d24;s13;s14;s15;s16;s17;s18;s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:;3.4575,-3.0115,0;1.9787,-7.7419,0;-.8675,.4975,0;4.3272,-2.5178,0;2.48,-8.6073,0;.8675,1.5027,0;.4748,-8.6073,0;.8675,.4975,0;2.5922,-2.5102,0;2.5966,-1.505,0;.9787,-7.7375,0;-.8675,1.5027,0;4.3316,-1.5126,0;1.9761,-9.477,0;0,2.0104,0;.9709,-9.4815,0;3.4664,-1.0011,0;1.7328,-.0038,0;1.7247,-3.0076,0;1.7313,-1.0038,0;1.7218,-4.0076,0;.8543,-4.5051,0;-.8837,-6.5,0;.4813,-6.87,0;-.0162,-6.0025,0;-.0103,-4.0025,0;-1.7482,-5.9974,0;-1.735,2.0001,0;5.2013,-1.019,0;2.4773,-10.3423,0;0,3.0104,0;.4696,-10.3467,0;3.4708,-.0011,0;-.8866,-7.5,0;.8513,-5.5051,0;0,-.5,0;3.4553,-3.5115,0;2.2294,-7.3093,0;-1.3001,.2469,0;4.7587,-2.7704,0;2.98,-8.6073,0;1.3012,1.7514,0;-.0252,-8.6051,0;2.1662,.2456,0;1.2925,-2.7564,0;1.298,-1.2531,0;2.1541,-4.2589,0;.0475,-7.1187,0;.915,-6.6213,0;-.2649,-5.5688,0;-2.1673,1.7489,0;5.6325,-1.2722,0;2.9773,-10.3416,0;-.433,3.2604,0;.719,-10.7801,0;3.9049,.2469,0;-1.3204,-7.7487,0;
Duplicates	DB15246
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15246.sdf