CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100081_p7 (82)

Formula C₂₉H₃₆N₃O₆S

MW 554.68

InChIKey QDBZCMIHMMMYES-KNBHTINYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 6.0066

PSA 117.99

MR 154.314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.61532

PM7_Total_Energy_ev -6546.7025

PM7_Electronic_Energy_ev -70752.88471

PM7_Dipole_Debye 18.73407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.439

PM7_LUMO_Energy_ev -3.313

PM7_COSMO_Area_square_ang 476.44

PM7_COSMO_Volue_cubic_ang 659.58

PM7_Electron_Affinity_ev 3.313

PM7_Ionization_Energy_ev 11.439

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.376

PM7_Electronigativity_ev 7.376

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 6.695222249569284

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-[[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C)N(Cc2ccc(cc2)OCC[NH+]3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCC[NH+]1CCCCC1

InChI 1/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1/fC29H36N3O6S/h30-31H/q+1

InChI_3D 1S/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1

AuxInfo 1/1/N:25,26,20,21,22,1,3,2,4,5,6,7,8,9,10,11,23,24,28,29,27,14,13,16,17,18,12,15,19,31,30,32,33,36,34,35,37,38,39/E:(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(35,36)/F:m/E:m/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;d3;d12s14;s8d9;s6d7;s10d11;s12;;s20;s20;s21;s22;s14;;s13;;s28;s23s24s28;s19;s15s27;d19;;;s31;s16s26;s17s29;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s36;s30;/rC:2.9903,10.2502,0;2.3482,11.0169,0;2.6528,9.3088,0;-2.377,7.5365,0;-.7455,6.9463,0;-2.719,6.5912,0;-1.0875,6.001,0;-2.3116,12.8354,0;-3.6385,11.7176,0;-1.664,12.0667,0;-2.9908,10.9488,0;1.3586,10.8404,0;-1.392,7.7092,0;1.6632,9.1323,0;1.0111,9.8972,0;-3.2956,12.657,0;-2.0759,5.8187,0;-2.0003,11.1195,0;.7166,11.607,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3258,8.191,0;-4.9243,13.2462,0;-1.0519,8.6496,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.0595,12.5464,0;-.7117,9.5899,0;-.2684,11.4344,0;-.5912,10.999,0;-2.1208,9.7104,0;.4175,13.3131,0;-3.9399,13.4218,0;-2.4161,4.8783,0;-1.356,10.3547,0;3.4825,10.338,0;2.5189,11.4868,0;2.9755,8.9269,0;-2.6986,7.9193,0;-.2534,7.0348,0;-3.2115,6.5049,0;-.7642,5.6196,0;-2.1422,13.3059,0;-4.1308,11.6305,0;-1.172,12.1559,0;-3.1623,10.4792,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.7965,8.0223,0;.8552,8.3596,0;1.1571,7.7203,0;-4.8365,12.754,0;-5.0121,13.7384,0;-5.4166,13.1584,0;-1.5221,8.8196,0;-.5817,8.4795,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.552,12.6327,0;.5889,13.7827,0;.3221,2.3928,0;

Duplicates CHEMBL100081_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.sdf

Formula	C₂₉H₃₆N₃O₆S
MW	554.68
InChIKey	QDBZCMIHMMMYES-KNBHTINYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	6.0066
PSA	117.99
MR	154.314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.61532
PM7_Total_Energy_ev	-6546.7025
PM7_Electronic_Energy_ev	-70752.88471
PM7_Dipole_Debye	18.73407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.439
PM7_LUMO_Energy_ev	-3.313
PM7_COSMO_Area_square_ang	476.44
PM7_COSMO_Volue_cubic_ang	659.58
PM7_Electron_Affinity_ev	3.313
PM7_Ionization_Energy_ev	11.439
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.376
PM7_Electronigativity_ev	7.376
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	6.695222249569284
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-[[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C)N(Cc2ccc(cc2)OCC[NH+]3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCC[NH+]1CCCCC1
InChI	1/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1/fC29H36N3O6S/h30-31H/q+1
InChI_3D	1S/C29H35N3O6S/c1-22-7-6-8-27(29(33)30-34)28(22)32(39(35,36)26-15-13-24(37-2)14-16-26)21-23-9-11-25(12-10-23)38-20-19-31-17-4-3-5-18-31/h6-16,34H,3-5,17-21H2,1-2H3,(H,30,33)/p+1
AuxInfo	1/1/N:25,26,20,21,22,1,3,2,4,5,6,7,8,9,10,11,23,24,28,29,27,14,13,16,17,18,12,15,19,31,30,32,33,36,34,35,37,38,39/E:(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(35,36)/F:m/E:m/CRV:39.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;s4d5;d3;d12s14;s8d9;s6d7;s10d11;s12;;s20;s20;s21;s22;s14;;s13;;s28;s23s24s28;s19;s15s27;d19;;;s31;s16s26;s17s29;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s36;s30;/rC:2.9903,10.2502,0;2.3482,11.0169,0;2.6528,9.3088,0;-2.377,7.5365,0;-.7455,6.9463,0;-2.719,6.5912,0;-1.0875,6.001,0;-2.3116,12.8354,0;-3.6385,11.7176,0;-1.664,12.0667,0;-2.9908,10.9488,0;1.3586,10.8404,0;-1.392,7.7092,0;1.6632,9.1323,0;1.0111,9.8972,0;-3.2956,12.657,0;-2.0759,5.8187,0;-2.0003,11.1195,0;.7166,11.607,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3258,8.191,0;-4.9243,13.2462,0;-1.0519,8.6496,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.0595,12.5464,0;-.7117,9.5899,0;-.2684,11.4344,0;-.5912,10.999,0;-2.1208,9.7104,0;.4175,13.3131,0;-3.9399,13.4218,0;-2.4161,4.8783,0;-1.356,10.3547,0;3.4825,10.338,0;2.5189,11.4868,0;2.9755,8.9269,0;-2.6986,7.9193,0;-.2534,7.0348,0;-3.2115,6.5049,0;-.7642,5.6196,0;-2.1422,13.3059,0;-4.1308,11.6305,0;-1.172,12.1559,0;-3.1623,10.4792,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.7965,8.0223,0;.8552,8.3596,0;1.1571,7.7203,0;-4.8365,12.754,0;-5.0121,13.7384,0;-5.4166,13.1584,0;-1.5221,8.8196,0;-.5817,8.4795,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.552,12.6327,0;.5889,13.7827,0;.3221,2.3928,0;
Duplicates	CHEMBL100081_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p7.sdf