CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102257_s0_p0 (2409)

Formula C₂₃H₂₆N₂O₄S

MW 426.53

InChIKey GTHURDNXWAMVPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.9154

PSA 107.04

MR 119.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.08289

PM7_Total_Energy_ev -4905.50877

PM7_Electronic_Energy_ev -43484.40806

PM7_Dipole_Debye 8.23573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 398.21

PM7_COSMO_Volue_cubic_ang 525.22

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 2.368632075471698

OPENEYE_Name ~{N}-[5-[(1~{S})-2-[[(1~{S})-1,2-diphenylethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@H](c1ccccc1)Cc1ccccc1

InChI 1/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3

InChI_3D 1S/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/t20-,23+/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,16,22,17,18,23,25,24,28,29,26,27,30/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;;s15s20;s16s21;s17;s21s22;;;s18;s23;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;/rC:;3.7604,4.0104,0;-.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;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;-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;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;4.2604,4.0104,0;-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;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL102257_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.sdf

Formula	C₂₃H₂₆N₂O₄S
MW	426.53
InChIKey	GTHURDNXWAMVPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.9154
PSA	107.04
MR	119.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.08289
PM7_Total_Energy_ev	-4905.50877
PM7_Electronic_Energy_ev	-43484.40806
PM7_Dipole_Debye	8.23573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	398.21
PM7_COSMO_Volue_cubic_ang	525.22
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	2.368632075471698
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{S})-1,2-diphenylethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@H](c1ccccc1)Cc1ccccc1
InChI	1/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3
InChI_3D	1S/C23H26N2O4S/c1-30(28,29)25-21-15-19(12-13-22(21)26)23(27)16-24-20(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,20,23-27H,14,16H2,1H3/t20-,23+/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,13,21,14,15,16,22,17,18,23,25,24,28,29,26,27,30/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;;s15s20;s16s21;s17;s21s22;;;s18;s23;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;/rC:;3.7604,4.0104,0;-.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;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;-3.5052,8.3495,0;-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;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;-6.2501,6.6034,0;0,-.5,0;4.2604,4.0104,0;-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;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL102257_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102257_s0_p0.sdf