CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189829 (2531960)

Formula C₂₃H₂₇N₃O₆S

MW 473.54

InChIKey BWGROTBJHWGHJV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.8512

PSA 130.35

MR 121.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.50678

PM7_Total_Energy_ev -5694.04464

PM7_Electronic_Energy_ev -53826.02339

PM7_Dipole_Debye 9.32552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 421.62

PM7_COSMO_Volue_cubic_ang 557.02

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.0451662397235792

OPENEYE_Name (2~{R})-2-[(4-methoxyphenyl)sulfonyl-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]amino]-3-methyl-butanehydroxamic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CN(C(C(=O)NO)C(C)C)S(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1nc(oc1C)c1ccccc1)C(C)C

InChI 1/C23H27N3O6S/c1-15(2)21(22(27)25-28)26(33(29,30)19-12-10-18(31-4)11-13-19)14-20-16(3)32-23(24-20)17-8-6-5-7-9-17/h5-13,15,21,28H,14H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H27N3O6S/c1-15(2)21(22(27)25-28)26(33(29,30)19-12-10-18(31-4)11-13-19)14-20-16(3)32-23(24-20)17-8-6-5-7-9-17/h5-13,15,21,28H,14H2,1-4H3,(H,25,27)/t21-/m1/s1

AuxInfo 1/1/N:18,19,17,20,1,2,3,4,5,6,7,8,9,21,23,14,10,11,12,13,22,16,15,24,25,26,27,31,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;;;s13;s16;s18s19s22;s13d15;s16;s21s22;d16;;;s14s15;s25;s11s20;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s25;s31;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.7921,-3.9305,0;-1.1777,-1.6165,0;-2.4945,-2.3472,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-2.7062,-4.336,0;-6.16,-1.0861,0;-2.1721,-1.5106,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-1.388,-4.2249,0;-2.7591,-4.8332,0;

Duplicates CHEMBL5189829

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.sdf

Formula	C₂₃H₂₇N₃O₆S
MW	473.54
InChIKey	BWGROTBJHWGHJV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.8512
PSA	130.35
MR	121.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.50678
PM7_Total_Energy_ev	-5694.04464
PM7_Electronic_Energy_ev	-53826.02339
PM7_Dipole_Debye	9.32552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	421.62
PM7_COSMO_Volue_cubic_ang	557.02
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.0451662397235792
OPENEYE_Name	(2~{R})-2-[(4-methoxyphenyl)sulfonyl-[(5-methyl-2-phenyl-oxazol-4-yl)methyl]amino]-3-methyl-butanehydroxamic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CN(C(C(=O)NO)C(C)C)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1nc(oc1C)c1ccccc1)C(C)C
InChI	1/C23H27N3O6S/c1-15(2)21(22(27)25-28)26(33(29,30)19-12-10-18(31-4)11-13-19)14-20-16(3)32-23(24-20)17-8-6-5-7-9-17/h5-13,15,21,28H,14H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H27N3O6S/c1-15(2)21(22(27)25-28)26(33(29,30)19-12-10-18(31-4)11-13-19)14-20-16(3)32-23(24-20)17-8-6-5-7-9-17/h5-13,15,21,28H,14H2,1-4H3,(H,25,27)/t21-/m1/s1
AuxInfo	1/1/N:18,19,17,20,1,2,3,4,5,6,7,8,9,21,23,14,10,11,12,13,22,16,15,24,25,26,27,31,28,29,32,30,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s10;;s14;;;;s13;s16;s18s19s22;s13d15;s16;s21s22;d16;;;s14s15;s25;s11s20;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s25;s31;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.7921,-3.9305,0;-1.1777,-1.6165,0;-2.4945,-2.3472,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-2.7062,-4.336,0;-6.16,-1.0861,0;-2.1721,-1.5106,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;-1.388,-4.2249,0;-2.7591,-4.8332,0;
Duplicates	CHEMBL5189829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189829.sdf