CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12662 (10440)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey OKJHGOPITGTTIM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.9689

PSA 74.22

MR 117.321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.84049

PM7_Total_Energy_ev -5191.97439

PM7_Electronic_Energy_ev -46572.60977

PM7_Dipole_Debye 2.52288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 383.73

PM7_COSMO_Volue_cubic_ang 539.78

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.3456284287165596

OPENEYE_Name (2~{S})-2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)OCCCOc3ccc(cc3)CC(C(=O)O)OC

Canonical_SMILES CO[C@H](C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)Oc1ccccc1

InChI 1/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1

AuxInfo 1/1/N:20,1,2,3,22,6,7,4,5,8,9,12,13,10,11,23,24,21,14,17,18,15,16,25,19,26,27,31,29,30,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/F:20,1,2,3,22,6,7,4,5,8,9,12,13,10,11,23,24,21,14,17,18,15,16,25,19,27,26,31,29,30,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;s14;;s22;s22;s19s21;d19;s19;s15s16;s17s23;s18s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.6797,5.7733,0;-9.5472,4.2708,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8092,5.2707,0;-8.6767,3.7682,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;-9.5443,5.2708,0;0,2.0104,0;-.866,4.2604,0;-7.8032,4.2656,0;-2.6071,5.2656,0;-12.1424,6.7708,0;-10.2763,8.0028,0;-10.4103,5.7708,0;-5.2052,4.7656,0;-6.0712,4.2656,0;-4.3391,5.2656,0;-11.2763,6.2708,0;-12.1424,7.7708,0;-13.0084,6.2708,0;0,3.7604,0;-6.9372,3.7656,0;-3.4731,5.7656,0;-10.7763,7.1368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.6804,6.2733,0;-9.9806,4.0214,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3769,5.522,0;-8.6781,3.2682,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-10.7094,8.2528,0;-9.8433,7.7528,0;-10.0263,8.4359,0;-10.6603,5.3378,0;-10.1603,6.2038,0;-5.4552,5.1986,0;-4.9552,4.3326,0;-5.8212,3.8326,0;-6.3212,4.6986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-11.5263,5.8378,0;-13.4414,6.5208,0;

Duplicates DB12662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	OKJHGOPITGTTIM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.9689
PSA	74.22
MR	117.321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.84049
PM7_Total_Energy_ev	-5191.97439
PM7_Electronic_Energy_ev	-46572.60977
PM7_Dipole_Debye	2.52288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	383.73
PM7_COSMO_Volue_cubic_ang	539.78
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.3456284287165596
OPENEYE_Name	(2~{S})-2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)OCCCOc3ccc(cc3)CC(C(=O)O)OC
Canonical_SMILES	CO[C@H](C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)Oc1ccccc1
InChI	1/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1
AuxInfo	1/1/N:20,1,2,3,22,6,7,4,5,8,9,12,13,10,11,23,24,21,14,17,18,15,16,25,19,26,27,31,29,30,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/F:20,1,2,3,22,6,7,4,5,8,9,12,13,10,11,23,24,21,14,17,18,15,16,25,19,27,26,31,29,30,28/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;s14;;s22;s22;s19s21;d19;s19;s15s16;s17s23;s18s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.6797,5.7733,0;-9.5472,4.2708,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8092,5.2707,0;-8.6767,3.7682,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;-9.5443,5.2708,0;0,2.0104,0;-.866,4.2604,0;-7.8032,4.2656,0;-2.6071,5.2656,0;-12.1424,6.7708,0;-10.2763,8.0028,0;-10.4103,5.7708,0;-5.2052,4.7656,0;-6.0712,4.2656,0;-4.3391,5.2656,0;-11.2763,6.2708,0;-12.1424,7.7708,0;-13.0084,6.2708,0;0,3.7604,0;-6.9372,3.7656,0;-3.4731,5.7656,0;-10.7763,7.1368,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.6804,6.2733,0;-9.9806,4.0214,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3769,5.522,0;-8.6781,3.2682,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-10.7094,8.2528,0;-9.8433,7.7528,0;-10.0263,8.4359,0;-10.6603,5.3378,0;-10.1603,6.2038,0;-5.4552,5.1986,0;-4.9552,4.3326,0;-5.8212,3.8326,0;-6.3212,4.6986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-11.5263,5.8378,0;-13.4414,6.5208,0;
Duplicates	DB12662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12662.sdf