CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104446_s0 (4621)

Formula C₁₆H₂₂N₂O₅S

MW 354.42

InChIKey BMPCLJPYXFVWKY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.8115

PSA 104.32

MR 92.1782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.28168

PM7_Total_Energy_ev -4285.76036

PM7_Electronic_Energy_ev -34230.96666

PM7_Dipole_Debye 8.00932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 338.6

PM7_COSMO_Volue_cubic_ang 410.56

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.8198394874539185

OPENEYE_Name (1~{S},2~{R},3~{S})-1-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-3-vinyl-pyrrolidine-2-carbohydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N2CC(C(C2C(=O)NO)C=C)(C)C

Canonical_SMILES ONC(=O)[C@H]1[C@@H](C=C)C(CN1S(=O)(=O)c1ccc(cc1)OC)(C)C

InChI 1/C16H22N2O5S/c1-5-13-14(15(19)17-20)18(10-16(13,2)3)24(21,22)12-8-6-11(23-4)7-9-12/h5-9,13-14,20H,1,10H2,2-4H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H22N2O5S/c1-5-13-14(15(19)17-20)18(10-16(13,2)3)24(21,22)12-8-6-11(23-4)7-9-12/h5-9,13-14,20H,1,10H2,2-4H3,(H,17,19)/t13-,14-/m1/s1

AuxInfo 1/1/N:7,14,15,16,8,1,2,3,4,10,5,6,11,12,9,13,18,17,19,22,20,21,23,24/E:(2,3)(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s8;s9s11;s10s11;s13;s13;;s10s12;s9;d9;;;s18;s5s16;s6s17d20d21;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s22;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;-1.9056,.241,0;1.3133,.9518,0;;-.3065,.9518,0;1.0015,0,0;2.7127,-.3666,0;.8172,-1.7403,0;-.3736,7.0517,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;1.4993,2.5441,0;-.5007,2.5411,0;-3.6281,.4231,0;.4931,6.553,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.654,-2.079,0;-1.1625,-1.3779,0;.5603,-1.1984,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;1.3144,-1.7929,0;.32,-1.6876,0;.7645,-2.2375,0;-.623,6.6183,0;-.1243,7.4851,0;-.807,7.301,0;-2.6617,1.3265,0;-4.0324,.7172,0;

Duplicates CHEMBL104446_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.sdf

Formula	C₁₆H₂₂N₂O₅S
MW	354.42
InChIKey	BMPCLJPYXFVWKY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.8115
PSA	104.32
MR	92.1782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.28168
PM7_Total_Energy_ev	-4285.76036
PM7_Electronic_Energy_ev	-34230.96666
PM7_Dipole_Debye	8.00932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	338.6
PM7_COSMO_Volue_cubic_ang	410.56
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.8198394874539185
OPENEYE_Name	(1~{S},2~{R},3~{S})-1-(4-methoxyphenyl)sulfonyl-4,4-dimethyl-3-vinyl-pyrrolidine-2-carbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N2CC(C(C2C(=O)NO)C=C)(C)C
Canonical_SMILES	ONC(=O)[C@H]1[C@@H](C=C)C(CN1S(=O)(=O)c1ccc(cc1)OC)(C)C
InChI	1/C16H22N2O5S/c1-5-13-14(15(19)17-20)18(10-16(13,2)3)24(21,22)12-8-6-11(23-4)7-9-12/h5-9,13-14,20H,1,10H2,2-4H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H22N2O5S/c1-5-13-14(15(19)17-20)18(10-16(13,2)3)24(21,22)12-8-6-11(23-4)7-9-12/h5-9,13-14,20H,1,10H2,2-4H3,(H,17,19)/t13-,14-/m1/s1
AuxInfo	1/1/N:7,14,15,16,8,1,2,3,4,10,5,6,11,12,9,13,18,17,19,22,20,21,23,24/E:(2,3)(6,7)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s8;s9s11;s10s11;s13;s13;;s10s12;s9;d9;;;s18;s5s16;s6s17d20d21;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s22;/rC:1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;-1.9056,.241,0;1.3133,.9518,0;;-.3065,.9518,0;1.0015,0,0;2.7127,-.3666,0;.8172,-1.7403,0;-.3736,7.0517,0;.5008,1.5426,0;-2.7143,.8292,0;-2.0108,-.7535,0;1.4993,2.5441,0;-.5007,2.5411,0;-3.6281,.4231,0;.4931,6.553,0;.4993,2.5426,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;-.654,-2.079,0;-1.1625,-1.3779,0;.5603,-1.1984,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;1.3144,-1.7929,0;.32,-1.6876,0;.7645,-2.2375,0;-.623,6.6183,0;-.1243,7.4851,0;-.807,7.301,0;-2.6617,1.3265,0;-4.0324,.7172,0;
Duplicates	CHEMBL104446_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104446_s0.sdf