CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102364_s0_p0 (2517)

Formula C₂₃H₃₂N₂O₆S

MW 464.58

InChIKey SAMMWGASWGWLGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 4.2761

PSA 133.34

MR 124.699

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.81046

PM7_Total_Energy_ev -5578.21383

PM7_Electronic_Energy_ev -52143.29137

PM7_Dipole_Debye 5.79988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 429.62

PM7_COSMO_Volue_cubic_ang 581.96

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.6250950268503384

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

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

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

InChI 1/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3

InChI_3D 1S/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/t19-,22-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,24,29,30,26,27,28,31,32/E:(4,5)(8,9)(29,30)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s21s23;d13;;;s12;s22;s13s14;s15s24d27d28;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;s29;s30;/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;-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;4.5,6.6264,0;-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;-1.25,4.3274,0;-4.1302,11.0481,0;-1.134,7.4925,0;

Duplicates CHEMBL102364_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.sdf

Formula	C₂₃H₃₂N₂O₆S
MW	464.58
InChIKey	SAMMWGASWGWLGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	4.2761
PSA	133.34
MR	124.699
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.81046
PM7_Total_Energy_ev	-5578.21383
PM7_Electronic_Energy_ev	-52143.29137
PM7_Dipole_Debye	5.79988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	429.62
PM7_COSMO_Volue_cubic_ang	581.96
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.6250950268503384
OPENEYE_Name	methyl (6~{R})-6-[[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-7-phenyl-heptanoate
SMILES	c1ccc(cc1)CC(CCCCC(=O)OC)NCC(c2ccc(c(c2)NS(=O)(=O)C)O)O
Canonical_SMILES	COC(=O)CCCC[C@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3
InChI_3D	1S/C23H32N2O6S/c1-31-23(28)11-7-6-10-19(14-17-8-4-3-5-9-17)24-16-22(27)18-12-13-21(26)20(15-18)25-32(2,29)30/h3-5,8-9,12-13,15,19,22,24-27H,6-7,10-11,14,16H2,1-2H3/t19-,22-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,19,18,4,5,20,17,6,7,16,8,21,9,10,23,11,12,22,13,25,24,29,30,26,27,28,31,32/E:(4,5)(8,9)(29,30)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s9;s13;s17;s18;s19;;s10s21;s16s20;s11;s21s23;d13;;;s12;s22;s13s14;s15s24d27d28;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;s29;s30;/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;-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;4.5,6.6264,0;-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;-1.25,4.3274,0;-4.1302,11.0481,0;-1.134,7.4925,0;
Duplicates	CHEMBL102364_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102364_s0_p0.sdf