CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105095_s0_p0 (5294)

Formula C₂₃H₃₃N₃O₅S

MW 463.59

InChIKey AEQVWHWUJWAWAQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 4.24

PSA 136.14

MR 126.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.88763

PM7_Total_Energy_ev -5482.80503

PM7_Electronic_Energy_ev -50191.91702

PM7_Dipole_Debye 4.90101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 465.57

PM7_COSMO_Volue_cubic_ang 588.22

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.566894079320113

OPENEYE_Name (6~{R})-6-[[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-~{N}-methyl-7-phenyl-heptanamide

SMILES c1ccc(cc1)CC(CCCCC(=O)NC)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O

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

InChI 1/C23H33N3O5S/c1-24-23(29)11-7-6-10-19(14-17-8-4-3-5-9-17)25-16-22(28)18-12-13-21(27)20(15-18)26-32(2,30)31/h3-5,8-9,12-13,15,19,22,25-28H,6-7,10-11,14,16H2,1-2H3,(H,24,29)/f/h24H

InChI_3D 1S/C23H33N3O5S/c1-24-23(29)11-7-6-10-19(14-17-8-4-3-5-9-17)25-16-22(28)18-12-13-21(27)20(15-18)26-32(2,30)31/h3-5,8-9,12-13,15,19,22,25-28H,6-7,10-11,14,16H2,1-2H3,(H,24,29)/t19-,22-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,26,24,30,31,27,28,29,32/E:(4,5)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s13s14;s21s23;d13;;;s12;s22;s15s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3725,8.8726,0;-2.8751,9.7431,0;-3.875,8.0051,0;0,2.0104,0;-2.875,8.008,0;-4.3776,8.8756,0;-3.8802,9.7491,0;4,5.7604,0;5.5,6.6264,0;-7.1225,7.1355,0;0,3.7604,0;3,5.7604,0;2,5.7604,0;1,5.7604,0;0,5.7604,0;-1.5,5.6264,0;-2,6.4925,0;0,4.7604,0;-6.1276,8.8705,0;4.5,6.6264,0;-1,4.7604,0;4.5,4.8944,0;-7.4926,8.5004,0;-5.7576,7.5055,0;-4.3802,10.6151,0;-1.134,6.9925,0;-6.6251,8.003,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8725,8.8719,0;-2.6238,10.1754,0;-4.1244,7.5717,0;5.5,7.1264,0;5.5,6.1264,0;6,6.6264,0;-6.6888,6.8867,0;-7.5563,7.3842,0;-7.3712,6.7017,0;-.5,3.7604,0;.5,3.7604,0;3,5.2604,0;3,6.2604,0;2,5.2604,0;2,6.2604,0;1,5.2604,0;1,6.2604,0;-.5,5.7604,0;0,6.2604,0;-1.067,5.8764,0;-1.933,5.3764,0;-2.433,6.2425,0;.5,4.7604,0;-6.3789,9.3027,0;4.25,7.0594,0;-1.25,4.3274,0;-4.1302,11.0481,0;-1.134,7.4925,0;

Duplicates CHEMBL105095_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.sdf

Formula	C₂₃H₃₃N₃O₅S
MW	463.59
InChIKey	AEQVWHWUJWAWAQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	4.24
PSA	136.14
MR	126.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.88763
PM7_Total_Energy_ev	-5482.80503
PM7_Electronic_Energy_ev	-50191.91702
PM7_Dipole_Debye	4.90101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	465.57
PM7_COSMO_Volue_cubic_ang	588.22
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.566894079320113
OPENEYE_Name	(6~{R})-6-[[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-~{N}-methyl-7-phenyl-heptanamide
SMILES	c1ccc(cc1)CC(CCCCC(=O)NC)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	CNC(=O)CCCC[C@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C23H33N3O5S/c1-24-23(29)11-7-6-10-19(14-17-8-4-3-5-9-17)25-16-22(28)18-12-13-21(27)20(15-18)26-32(2,30)31/h3-5,8-9,12-13,15,19,22,25-28H,6-7,10-11,14,16H2,1-2H3,(H,24,29)/f/h24H
InChI_3D	1S/C23H33N3O5S/c1-24-23(29)11-7-6-10-19(14-17-8-4-3-5-9-17)25-16-22(28)18-12-13-21(27)20(15-18)26-32(2,30)31/h3-5,8-9,12-13,15,19,22,25-28H,6-7,10-11,14,16H2,1-2H3,(H,24,29)/t19-,22-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,26,24,30,31,27,28,29,32/E:(4,5)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s13s14;s21s23;d13;;;s12;s22;s15s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3725,8.8726,0;-2.8751,9.7431,0;-3.875,8.0051,0;0,2.0104,0;-2.875,8.008,0;-4.3776,8.8756,0;-3.8802,9.7491,0;4,5.7604,0;5.5,6.6264,0;-7.1225,7.1355,0;0,3.7604,0;3,5.7604,0;2,5.7604,0;1,5.7604,0;0,5.7604,0;-1.5,5.6264,0;-2,6.4925,0;0,4.7604,0;-6.1276,8.8705,0;4.5,6.6264,0;-1,4.7604,0;4.5,4.8944,0;-7.4926,8.5004,0;-5.7576,7.5055,0;-4.3802,10.6151,0;-1.134,6.9925,0;-6.6251,8.003,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8725,8.8719,0;-2.6238,10.1754,0;-4.1244,7.5717,0;5.5,7.1264,0;5.5,6.1264,0;6,6.6264,0;-6.6888,6.8867,0;-7.5563,7.3842,0;-7.3712,6.7017,0;-.5,3.7604,0;.5,3.7604,0;3,5.2604,0;3,6.2604,0;2,5.2604,0;2,6.2604,0;1,5.2604,0;1,6.2604,0;-.5,5.7604,0;0,6.2604,0;-1.067,5.8764,0;-1.933,5.3764,0;-2.433,6.2425,0;.5,4.7604,0;-6.3789,9.3027,0;4.25,7.0594,0;-1.25,4.3274,0;-4.1302,11.0481,0;-1.134,7.4925,0;
Duplicates	CHEMBL105095_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105095_s0_p0.sdf