CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13016 (10780)

Formula C₂₆H₂₆O₆

MW 434.49

InChIKey DWQVYDLTPMGYNE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.9062

PSA 104.06

MR 121.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.12729

PM7_Total_Energy_ev -5316.34876

PM7_Electronic_Energy_ev -45581.9957

PM7_Dipole_Debye 5.4357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 429.19

PM7_COSMO_Volue_cubic_ang 533.2

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 3.2725909226013554

OPENEYE_Name 3-[(~{S})-[4-[(4-acetyl-3-hydroxy-2-propyl-phenoxy)methyl]phenyl]-hydroxy-methyl]benzoic acid

SMILES c1cc(cc(c1)C(c2ccc(cc2)COc3ccc(c(c3CCC)O)C(=O)C)O)C(=O)O

Canonical_SMILES CCCc1c(OCc2ccc(cc2)[C@@H](c2cccc(c2)C(=O)O)O)ccc(c1O)C(=O)C

InChI 1/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

AuxInfo 1/1/N:22,21,25,1,23,4,2,5,6,7,8,3,9,10,24,19,13,14,15,11,12,16,17,26,18,20,27,31,29,28,30,32/E:(8,9)(10,11)(30,31)/F:22,21,25,1,23,4,2,5,6,7,8,3,9,10,24,19,13,14,15,11,12,16,17,26,18,20,27,31,29,30,28,32/E:(8,9)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2d10;s3;s5d6;s7d8;d4s10;;s9d16;d12s16;s12;s11;s19;;s16;s13;s22s23;s14s15;d19;d20;s18;s20;s26;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;;2.601,8.5183,0;-.8675,1.5027,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7328,8.022,0;.8675,1.5027,0;.8675,.4975,0;2.6025,9.5235,0;0,6.0208,0;0,4.0104,0;0,2.0104,0;.8675,9.526,0;.866,8.5208,0;1.7357,10.0324,0;3.4707,10.0197,0;1.7328,-.0038,0;4.3345,9.5159,0;-1.7328,11.0221,0;.0007,10.0247,0;0,7.0208,0;-.8661,10.5234,0;0,3.0104,0;3.4751,11.0197,0;1.7313,-1.0038,0;1.7372,11.0324,0;2.5995,.495,0;1,3.0104,0;0,8.0208,0;-1.3001,.2469,0;0,-.5,0;3.0333,8.267,0;-1.3012,1.7514,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7321,7.522,0;1.3012,1.7514,0;4.0826,9.0839,0;4.5864,9.9478,0;4.7664,9.264,0;-1.4835,11.4555,0;-1.9822,10.5887,0;-2.1662,11.2715,0;.2501,10.4581,0;-.2486,9.5913,0;-.5,7.0208,0;.5,7.0208,0;-1.1154,10.09,0;-.6167,10.9568,0;-.5,3.0104,0;2.1705,11.2818,0;3.0322,.2444,0;1.25,3.4434,0;

Duplicates DB13016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.sdf

Formula	C₂₆H₂₆O₆
MW	434.49
InChIKey	DWQVYDLTPMGYNE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.9062
PSA	104.06
MR	121.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.12729
PM7_Total_Energy_ev	-5316.34876
PM7_Electronic_Energy_ev	-45581.9957
PM7_Dipole_Debye	5.4357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	429.19
PM7_COSMO_Volue_cubic_ang	533.2
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	3.2725909226013554
OPENEYE_Name	3-[(~{S})-[4-[(4-acetyl-3-hydroxy-2-propyl-phenoxy)methyl]phenyl]-hydroxy-methyl]benzoic acid
SMILES	c1cc(cc(c1)C(c2ccc(cc2)COc3ccc(c(c3CCC)O)C(=O)C)O)C(=O)O
Canonical_SMILES	CCCc1c(OCc2ccc(cc2)[C@@H](c2cccc(c2)C(=O)O)O)ccc(c1O)C(=O)C
InChI	1/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1
AuxInfo	1/1/N:22,21,25,1,23,4,2,5,6,7,8,3,9,10,24,19,13,14,15,11,12,16,17,26,18,20,27,31,29,28,30,32/E:(8,9)(10,11)(30,31)/F:22,21,25,1,23,4,2,5,6,7,8,3,9,10,24,19,13,14,15,11,12,16,17,26,18,20,27,31,29,30,28,32/E:(8,9)(10,11)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2d10;s3;s5d6;s7d8;d4s10;;s9d16;d12s16;s12;s11;s19;;s16;s13;s22s23;s14s15;d19;d20;s18;s20;s26;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;;2.601,8.5183,0;-.8675,1.5027,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7328,8.022,0;.8675,1.5027,0;.8675,.4975,0;2.6025,9.5235,0;0,6.0208,0;0,4.0104,0;0,2.0104,0;.8675,9.526,0;.866,8.5208,0;1.7357,10.0324,0;3.4707,10.0197,0;1.7328,-.0038,0;4.3345,9.5159,0;-1.7328,11.0221,0;.0007,10.0247,0;0,7.0208,0;-.8661,10.5234,0;0,3.0104,0;3.4751,11.0197,0;1.7313,-1.0038,0;1.7372,11.0324,0;2.5995,.495,0;1,3.0104,0;0,8.0208,0;-1.3001,.2469,0;0,-.5,0;3.0333,8.267,0;-1.3012,1.7514,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7321,7.522,0;1.3012,1.7514,0;4.0826,9.0839,0;4.5864,9.9478,0;4.7664,9.264,0;-1.4835,11.4555,0;-1.9822,10.5887,0;-2.1662,11.2715,0;.2501,10.4581,0;-.2486,9.5913,0;-.5,7.0208,0;.5,7.0208,0;-1.1154,10.09,0;-.6167,10.9568,0;-.5,3.0104,0;2.1705,11.2818,0;3.0322,.2444,0;1.25,3.4434,0;
Duplicates	DB13016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13016.sdf