CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102891_s0_p0 (3000)

Formula C₂₅H₃₀N₂O₆S

MW 486.58

InChIKey PCYFGGBXPASOJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.9326

PSA 125.5

MR 132.043

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.98

PM7_Total_Energy_ev -5795.23962

PM7_Electronic_Energy_ev -51728.47696

PM7_Dipole_Debye 6.53551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 489.03

PM7_COSMO_Volue_cubic_ang 583.44

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.435226912849027

OPENEYE_Name ~{N}-[5-[(1~{S})-2-[[(1~{R})-1-(3,4-dimethoxyphenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(c(c2)OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1cc(ccc1OC)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3

InChI_3D 1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/t20-,23-/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,22,10,11,23,12,14,13,24,15,16,25,17,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s8d15;s9;s11d17;;;;s12;;s14s22;s13s23;s15;s23s24;;;s16;s25;s17s19;s18s20;s21s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5952,6.5104,0;-3.2513,2.1451,0;2.4657,7.013,0;-4.2513,2.1407,0;2.4627,5.0079,0;-3.2539,3.8802,0;0,2.0104,0;1.5981,5.5104,0;-2.75,3.0104,0;3.3332,5.5105,0;3.3391,6.5156,0;-4.7552,3.0105,0;-4.259,3.8847,0;-6.2513,2.1379,0;-5.7603,4.7485,0;4.8403,2.631,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;4.8462,4.631,0;-1,4.0104,0;5.8432,3.6281,0;3.8432,3.634,0;4.2052,7.0156,0;.2321,5.8764,0;-5.7551,3.0061,0;-4.7603,4.75,0;4.8432,3.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1618,6.7598,0;-3.0006,1.7124,0;2.4642,7.513,0;-4.5,1.707,0;2.4619,4.5079,0;-3.0032,4.3128,0;-6.6854,2.386,0;-5.8172,1.8898,0;-6.4994,1.7038,0;-5.761,5.2485,0;-6.2603,4.7478,0;-5.7595,4.2485,0;4.3403,2.6325,0;5.3403,2.6295,0;4.8388,2.131,0;0,3.5104,0;.5,3.0104,0;-.384,4.9434,0;.116,4.0774,0;-1,2.5104,0;.9821,4.5774,0;5.2799,4.8797,0;-1.433,4.2604,0;4.2052,7.5156,0;-.2679,5.8764,0;

Duplicates CHEMBL102891_s0_p0;CHEMBL106329_p0;CHEMBL317621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.sdf

Formula	C₂₅H₃₀N₂O₆S
MW	486.58
InChIKey	PCYFGGBXPASOJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.9326
PSA	125.5
MR	132.043
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.98
PM7_Total_Energy_ev	-5795.23962
PM7_Electronic_Energy_ev	-51728.47696
PM7_Dipole_Debye	6.53551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	489.03
PM7_COSMO_Volue_cubic_ang	583.44
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.435226912849027
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{R})-1-(3,4-dimethoxyphenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(c(c2)OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3
InChI_3D	1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/t20-,23-/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,22,10,11,23,12,14,13,24,15,16,25,17,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s8d15;s9;s11d17;;;;s12;;s14s22;s13s23;s15;s23s24;;;s16;s25;s17s19;s18s20;s21s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5952,6.5104,0;-3.2513,2.1451,0;2.4657,7.013,0;-4.2513,2.1407,0;2.4627,5.0079,0;-3.2539,3.8802,0;0,2.0104,0;1.5981,5.5104,0;-2.75,3.0104,0;3.3332,5.5105,0;3.3391,6.5156,0;-4.7552,3.0105,0;-4.259,3.8847,0;-6.2513,2.1379,0;-5.7603,4.7485,0;4.8403,2.631,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;4.8462,4.631,0;-1,4.0104,0;5.8432,3.6281,0;3.8432,3.634,0;4.2052,7.0156,0;.2321,5.8764,0;-5.7551,3.0061,0;-4.7603,4.75,0;4.8432,3.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1618,6.7598,0;-3.0006,1.7124,0;2.4642,7.513,0;-4.5,1.707,0;2.4619,4.5079,0;-3.0032,4.3128,0;-6.6854,2.386,0;-5.8172,1.8898,0;-6.4994,1.7038,0;-5.761,5.2485,0;-6.2603,4.7478,0;-5.7595,4.2485,0;4.3403,2.6325,0;5.3403,2.6295,0;4.8388,2.131,0;0,3.5104,0;.5,3.0104,0;-.384,4.9434,0;.116,4.0774,0;-1,2.5104,0;.9821,4.5774,0;5.2799,4.8797,0;-1.433,4.2604,0;4.2052,7.5156,0;-.2679,5.8764,0;
Duplicates	CHEMBL102891_s0_p0;CHEMBL106329_p0;CHEMBL317621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p0.sdf