CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12022 (9757)

Formula C₂₅H₂₈N₂O₅S

MW 468.57

InChIKey WOHRHWDYFNWPNG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.3144

PSA 105.18

MR 126.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.03779

PM7_Total_Energy_ev -5473.45867

PM7_Electronic_Energy_ev -51019.85027

PM7_Dipole_Debye 6.9412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 427.56

PM7_COSMO_Volue_cubic_ang 569.41

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.2259336721965823

OPENEYE_Name 2-[3-[[(4-~{tert}-butylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)C(C)(C)C)S(=O)(=O)c3cccnc3

Canonical_SMILES OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:19,20,21,1,2,3,8,9,4,5,6,7,11,10,12,22,23,24,13,15,14,16,17,18,25,26,27,28,31,29,30,32,33/E:(1,2,3)(9,10)(11,12)(28,29)(30,31)/F:19,20,21,1,2,3,8,9,4,5,6,7,11,10,12,22,23,24,13,15,14,16,17,18,25,26,27,31,28,29,30,32,33/E:(1,2,3)(9,10)(11,12)(30,31)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;;s2;;s4d5;s6d7;s3d10;d8s10;s9d12;;;;;s13;s15;s18;s14s19s20s21;d11s12;s22s23;d18;;;s18;s16s24;s17s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s31;/rC:6.0666,.4874,0;-.8675,.4975,0;5.1977,-.0075,0;3.462,-3.0038,0;1.727,-3.0012,0;3.4605,-4.009,0;1.7255,-4.0064,0;6.0695,1.4926,0;;4.3345,1.4977,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,-2.505,0;2.5923,-4.5154,0;4.3316,.4925,0;5.2035,2.0029,0;.8675,.4975,0;6.9413,3.9978,0;3.5908,-5.5169,0;1.5908,-5.514,0;2.5894,-6.5154,0;2.5966,-1.505,0;3.4648,-.0063,0;6.0739,3.5003,0;2.5908,-5.5154,0;0,2.0104,0;2.5981,-.505,0;6.9442,4.9978,0;1.2315,-.8691,0;2.2341,.8615,0;7.8059,3.4953,0;5.2064,3.0028,0;1.7328,-.0038,0;6.4985,.2356,0;-1.3001,.2469,0;5.1962,-.5075,0;3.895,-2.7538,0;1.2947,-2.75,0;3.8939,-4.2583,0;1.2914,-4.2545,0;6.504,1.7401,0;0,-.5,0;3.9015,1.7477,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5916,-5.0169,0;3.5901,-6.0169,0;4.0908,-5.5176,0;1.5901,-6.014,0;1.5916,-5.014,0;1.0908,-5.5132,0;3.0894,-6.5161,0;2.0894,-6.5147,0;2.5887,-7.0154,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.2155,.4271,0;3.7142,-.4396,0;5.8251,3.9341,0;6.3226,3.0666,0;8.2396,3.7441,0;

Duplicates DB12022

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.sdf

Formula	C₂₅H₂₈N₂O₅S
MW	468.57
InChIKey	WOHRHWDYFNWPNG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.3144
PSA	105.18
MR	126.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.03779
PM7_Total_Energy_ev	-5473.45867
PM7_Electronic_Energy_ev	-51019.85027
PM7_Dipole_Debye	6.9412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	427.56
PM7_COSMO_Volue_cubic_ang	569.41
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.2259336721965823
OPENEYE_Name	2-[3-[[(4-~{tert}-butylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)C(C)(C)C)S(=O)(=O)c3cccnc3
Canonical_SMILES	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:19,20,21,1,2,3,8,9,4,5,6,7,11,10,12,22,23,24,13,15,14,16,17,18,25,26,27,28,31,29,30,32,33/E:(1,2,3)(9,10)(11,12)(28,29)(30,31)/F:19,20,21,1,2,3,8,9,4,5,6,7,11,10,12,22,23,24,13,15,14,16,17,18,25,26,27,31,28,29,30,32,33/E:(1,2,3)(9,10)(11,12)(30,31)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;;s2;;s4d5;s6d7;s3d10;d8s10;s9d12;;;;;s13;s15;s18;s14s19s20s21;d11s12;s22s23;d18;;;s18;s16s24;s17s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s31;/rC:6.0666,.4874,0;-.8675,.4975,0;5.1977,-.0075,0;3.462,-3.0038,0;1.727,-3.0012,0;3.4605,-4.009,0;1.7255,-4.0064,0;6.0695,1.4926,0;;4.3345,1.4977,0;-.8675,1.5027,0;.8675,1.5027,0;2.5952,-2.505,0;2.5923,-4.5154,0;4.3316,.4925,0;5.2035,2.0029,0;.8675,.4975,0;6.9413,3.9978,0;3.5908,-5.5169,0;1.5908,-5.514,0;2.5894,-6.5154,0;2.5966,-1.505,0;3.4648,-.0063,0;6.0739,3.5003,0;2.5908,-5.5154,0;0,2.0104,0;2.5981,-.505,0;6.9442,4.9978,0;1.2315,-.8691,0;2.2341,.8615,0;7.8059,3.4953,0;5.2064,3.0028,0;1.7328,-.0038,0;6.4985,.2356,0;-1.3001,.2469,0;5.1962,-.5075,0;3.895,-2.7538,0;1.2947,-2.75,0;3.8939,-4.2583,0;1.2914,-4.2545,0;6.504,1.7401,0;0,-.5,0;3.9015,1.7477,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5916,-5.0169,0;3.5901,-6.0169,0;4.0908,-5.5176,0;1.5901,-6.014,0;1.5916,-5.014,0;1.0908,-5.5132,0;3.0894,-6.5161,0;2.0894,-6.5147,0;2.5887,-7.0154,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.2155,.4271,0;3.7142,-.4396,0;5.8251,3.9341,0;6.3226,3.0666,0;8.2396,3.7441,0;
Duplicates	DB12022
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12022.sdf