CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100081_p0 (81)

Formula C₂₉H₃₅N₃O₆S

MW 553.67

InChIKey QDBZCMIHMMMYES-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 5.7924

PSA 116.79

MR 153.352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.74209

PM7_Total_Energy_ev -6539.32015

PM7_Electronic_Energy_ev -64969.25724

PM7_Dipole_Debye 2.65612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 522.01

PM7_COSMO_Volue_cubic_ang 647.39

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.5465029761904763

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid

SMILES c1cc(c(c(c1)C)N(Cc2ccc(cc2)OCCN3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCCN1CCCCC1

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)/f/h30H

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)

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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.5957,5.6354,0;6.7311,5.1329,0;7.5986,6.6354,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;5.2066,11.0285,0;3.4716,11.0285,0;5.2066,10.0233,0;3.4716,10.0233,0;5.8606,5.6355,0;2.6071,6.5156,0;6.7281,7.138,0;5.8547,6.6406,0;4.3391,11.526,0;.866,5.5104,0;4.3391,9.5156,0;4.9961,5.1329,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7311,8.138,0;3.4731,13.026,0;3.4731,7.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.999,4.1329,0;4.3391,7.5156,0;4.1286,5.6304,0;5.3391,8.5156,0;3.3391,8.5156,0;4.1345,3.6304,0;4.3391,12.526,0;0,5.0104,0;4.3391,8.5156,0;8.0287,5.3854,0;6.7319,4.6329,0;8.032,6.8848,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;5.6393,11.2791,0;3.039,11.2791,0;5.6404,9.7746,0;3.0379,9.7746,0;.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;6.2311,8.1395,0;7.2311,8.1365,0;6.7325,8.638,0;3.2231,12.593,0;3.7231,13.459,0;3.0401,13.276,0;3.2231,7.4486,0;3.7231,6.5826,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.4328,3.8842,0;4.1359,3.1304,0;

Duplicates CHEMBL100081_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.sdf

Formula	C₂₉H₃₅N₃O₆S
MW	553.67
InChIKey	QDBZCMIHMMMYES-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	5.7924
PSA	116.79
MR	153.352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.74209
PM7_Total_Energy_ev	-6539.32015
PM7_Electronic_Energy_ev	-64969.25724
PM7_Dipole_Debye	2.65612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	522.01
PM7_COSMO_Volue_cubic_ang	647.39
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.5465029761904763
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]amino]-3-methyl-benzenecarbohydroxamic acid
SMILES	c1cc(c(c(c1)C)N(Cc2ccc(cc2)OCCN3CCCCC3)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1ccc(cc1)OCCN1CCCCC1
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)/f/h30H
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)
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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.5957,5.6354,0;6.7311,5.1329,0;7.5986,6.6354,0;2.61,5.5156,0;1.7425,7.0181,0;1.7395,5.013,0;.872,6.5155,0;5.2066,11.0285,0;3.4716,11.0285,0;5.2066,10.0233,0;3.4716,10.0233,0;5.8606,5.6355,0;2.6071,6.5156,0;6.7281,7.138,0;5.8547,6.6406,0;4.3391,11.526,0;.866,5.5104,0;4.3391,9.5156,0;4.9961,5.1329,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7311,8.138,0;3.4731,13.026,0;3.4731,7.0156,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;4.999,4.1329,0;4.3391,7.5156,0;4.1286,5.6304,0;5.3391,8.5156,0;3.3391,8.5156,0;4.1345,3.6304,0;4.3391,12.526,0;0,5.0104,0;4.3391,8.5156,0;8.0287,5.3854,0;6.7319,4.6329,0;8.032,6.8848,0;3.0434,5.2662,0;1.7432,7.5181,0;1.7409,4.513,0;.4397,6.7668,0;5.6393,11.2791,0;3.039,11.2791,0;5.6404,9.7746,0;3.0379,9.7746,0;.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;6.2311,8.1395,0;7.2311,8.1365,0;6.7325,8.638,0;3.2231,12.593,0;3.7231,13.459,0;3.0401,13.276,0;3.2231,7.4486,0;3.7231,6.5826,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;5.4328,3.8842,0;4.1359,3.1304,0;
Duplicates	CHEMBL100081_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100081_p0.sdf