CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104899_p0 (5086)

Formula C₂₄H₂₇N₃O₆S

MW 485.55

InChIKey QEUKHXXNKFPKOL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.48

logP 4.4253

PSA 156.37

MR 127.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.7065

PM7_Total_Energy_ev -5817.68473

PM7_Electronic_Energy_ev -54004.78486

PM7_Dipole_Debye 9.72837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 439.6

PM7_COSMO_Volue_cubic_ang 565.56

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.662180125167092

OPENEYE_Name 4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)CC(c2ccc(cc2)C(=O)NO)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES ONC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/t20-,23+/m1/s1

AuxInfo 1/1/N:20,1,2,3,6,7,8,9,4,5,10,11,21,12,22,14,15,13,16,23,17,18,24,19,27,26,25,31,32,28,33,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;s14;;s15s21;s16s22;s17;s19;s22s23;d19;;;s18;s24;s26;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;4.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;5.2604,3.1444,0;-1,4.0104,0;5.2604,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;6.2604,3.1444,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;5.0104,2.7114,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;6.5104,2.7114,0;

Duplicates CHEMBL104899_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.sdf

Formula	C₂₄H₂₇N₃O₆S
MW	485.55
InChIKey	QEUKHXXNKFPKOL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.48
logP	4.4253
PSA	156.37
MR	127.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.7065
PM7_Total_Energy_ev	-5817.68473
PM7_Electronic_Energy_ev	-54004.78486
PM7_Dipole_Debye	9.72837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	439.6
PM7_COSMO_Volue_cubic_ang	565.56
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.662180125167092
OPENEYE_Name	4-[(1~{R})-1-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenyl-ethyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)CC(c2ccc(cc2)C(=O)NO)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	ONC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H27N3O6S/c1-34(32,33)27-21-14-19(11-12-22(21)28)23(29)15-25-20(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)24(30)26-31/h2-12,14,20,23,25,27-29,31H,13,15H2,1H3,(H,26,30)/t20-,23+/m1/s1
AuxInfo	1/1/N:20,1,2,3,6,7,8,9,4,5,10,11,21,12,22,14,15,13,16,23,17,18,24,19,27,26,25,31,32,28,33,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;s14;;s15s21;s16s22;s17;s19;s22s23;d19;;;s18;s24;s26;s20s25d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,4.8779,0;3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.8779,0;2.2577,3.1429,0;-1.9975,7.4731,0;-2.5001,8.3436,0;-3.5,6.6056,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;4.7604,4.0104,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;0,4.0104,0;-2,5.7425,0;-5.7526,7.4709,0;5.2604,3.1444,0;-1,4.0104,0;5.2604,4.8764,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;6.2604,3.1444,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.3106,0;3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.3116,0;2.009,2.7092,0;-1.4975,7.4723,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;5.0104,2.7114,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;6.5104,2.7114,0;
Duplicates	CHEMBL104899_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104899_p0.sdf