CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02071 (2328)

Formula C₂₁H₂₁N₃O₅S

MW 427.47

InChIKey AINJYWXKBKRQSX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.3848

PSA 117.21

MR 111.116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.11202

PM7_Total_Energy_ev -5072.10682

PM7_Electronic_Energy_ev -44451.51842

PM7_Dipole_Debye 5.40773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 378.88

PM7_COSMO_Volue_cubic_ang 494.09

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.8849892366238783

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C)N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1

InChI 1/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:19,20,1,2,4,5,3,6,7,8,9,10,11,21,14,13,16,17,12,15,18,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;s2;;s3;s5d11;d4;d12s14;s6d7;s8d9;s12;s14;;s13;d10s11;s18;s15s21;d18;;;s23;s16s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s28;/rC:5.8574,1.3705,0;-.8675,.4975,0;5.8589,.3704,0;4.9936,1.8742,0;;3.4605,-4.0192,0;1.7255,-4.0166,0;3.462,-3.014,0;1.727,-3.0115,0;-.8675,1.5027,0;.8675,1.5027,0;4.9876,-.1309,0;.8675,.4975,0;4.1223,1.3729,0;4.1149,.3678,0;2.5923,-4.5154,0;2.5952,-2.505,0;4.9891,-1.1309,0;3.2585,1.8767,0;1.7241,-6.0141,0;1.7328,-.0038,0;0,2.0104,0;5.8559,-1.6296,0;2.5981,-.505,0;4.1238,-1.6322,0;3.5966,-1.5065,0;1.5966,-1.5036,0;5.8574,-2.6296,0;2.5908,-5.5154,0;2.5966,-1.505,0;6.2908,1.6198,0;-1.3001,.2469,0;6.2919,.1204,0;4.995,2.3742,0;0,-.5,0;3.8928,-4.2704,0;1.2925,-4.2667,0;3.8961,-2.7659,0;1.2936,-2.7621,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0066,1.4448,0;3.5104,2.3086,0;2.8266,2.1286,0;1.4747,-5.5808,0;1.9735,-6.4475,0;1.2907,-6.2635,0;1.4822,-.4364,0;1.9834,.4289,0;6.2885,-1.379,0;6.2908,-2.879,0;

Duplicates DB02071

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.sdf

Formula	C₂₁H₂₁N₃O₅S
MW	427.47
InChIKey	AINJYWXKBKRQSX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.3848
PSA	117.21
MR	111.116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.11202
PM7_Total_Energy_ev	-5072.10682
PM7_Electronic_Energy_ev	-44451.51842
PM7_Dipole_Debye	5.40773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	378.88
PM7_COSMO_Volue_cubic_ang	494.09
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.8849892366238783
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C)N(Cc2cccnc2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1
InChI	1/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:19,20,1,2,4,5,3,6,7,8,9,10,11,21,14,13,16,17,12,15,18,22,23,24,25,28,26,27,29,30/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;s2;;s3;s5d11;d4;d12s14;s6d7;s8d9;s12;s14;;s13;d10s11;s18;s15s21;d18;;;s23;s16s20;s17s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s28;/rC:5.8574,1.3705,0;-.8675,.4975,0;5.8589,.3704,0;4.9936,1.8742,0;;3.4605,-4.0192,0;1.7255,-4.0166,0;3.462,-3.014,0;1.727,-3.0115,0;-.8675,1.5027,0;.8675,1.5027,0;4.9876,-.1309,0;.8675,.4975,0;4.1223,1.3729,0;4.1149,.3678,0;2.5923,-4.5154,0;2.5952,-2.505,0;4.9891,-1.1309,0;3.2585,1.8767,0;1.7241,-6.0141,0;1.7328,-.0038,0;0,2.0104,0;5.8559,-1.6296,0;2.5981,-.505,0;4.1238,-1.6322,0;3.5966,-1.5065,0;1.5966,-1.5036,0;5.8574,-2.6296,0;2.5908,-5.5154,0;2.5966,-1.505,0;6.2908,1.6198,0;-1.3001,.2469,0;6.2919,.1204,0;4.995,2.3742,0;0,-.5,0;3.8928,-4.2704,0;1.2925,-4.2667,0;3.8961,-2.7659,0;1.2936,-2.7621,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0066,1.4448,0;3.5104,2.3086,0;2.8266,2.1286,0;1.4747,-5.5808,0;1.9735,-6.4475,0;1.2907,-6.2635,0;1.4822,-.4364,0;1.9834,.4289,0;6.2885,-1.379,0;6.2908,-2.879,0;
Duplicates	DB02071
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02071.sdf