CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103147_s0_p0 (3254)

Formula C₂₅H₃₀N₂O₆S

MW 486.58

InChIKey NVONZDIGDZLDEV-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 2.27

logP 4.9326

PSA 125.5

MR 132.043

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.01441

PM7_Total_Energy_ev -5795.37598

PM7_Electronic_Energy_ev -53659.86119

PM7_Dipole_Debye 5.60998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 470.65

PM7_COSMO_Volue_cubic_ang 582.12

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.511474082073434

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

SMILES c1ccc(cc1)CC(c2ccc(cc2OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(c(c1)OC)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

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

InChI_3D 1S/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/t21-,24-/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,9,7,8,22,10,11,23,12,13,16,14,24,15,17,25,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7;s10;s9d11;s8d15;s11d14;;;;s12;;s14s22;s13s23;s15;s23s24;;;s17;s25;s16s19;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;2.5952,8.2604,0;-1.5,3.8884,0;3.4657,8.763,0;-2.5001,3.8883,0;3.4627,6.7579,0;-2.5051,5.6235,0;0,2.0104,0;2.5981,7.2604,0;-1,4.7604,0;4.3332,7.2605,0;-3.0051,4.7515,0;4.3391,8.2656,0;-1.5,5.6324,0;-4.5089,5.6109,0;-1.132,8.015,0;5.8403,4.381,0;0,3.7604,0;.866,6.2604,0;0,4.7604,0;1.732,6.7604,0;5.8462,6.381,0;0,5.7604,0;6.8432,5.3781,0;4.8432,5.384,0;5.2052,8.7656,0;1.232,7.6264,0;-4.0051,4.7471,0;-.6295,7.1505,0;5.8432,5.381,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,8.5098,0;-1.2494,3.4558,0;3.4642,9.263,0;-2.7488,3.4546,0;3.4619,6.2579,0;-2.7577,6.055,0;-4.9408,5.359,0;-4.077,5.8628,0;-4.7608,6.0428,0;-1.5643,7.7637,0;-.6998,8.2663,0;-1.3833,8.4473,0;5.3403,4.3825,0;6.3403,4.3795,0;5.8388,3.881,0;.5,3.7604,0;-.5,3.7604,0;.616,6.6934,0;1.116,5.8274,0;.5,4.7604,0;1.982,6.3274,0;6.2799,6.6297,0;-.433,6.0104,0;5.2052,9.2656,0;.732,7.6264,0;

Duplicates CHEMBL103147_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.sdf

Formula	C₂₅H₃₀N₂O₆S
MW	486.58
InChIKey	NVONZDIGDZLDEV-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	2.27
logP	4.9326
PSA	125.5
MR	132.043
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.01441
PM7_Total_Energy_ev	-5795.37598
PM7_Electronic_Energy_ev	-53659.86119
PM7_Dipole_Debye	5.60998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	470.65
PM7_COSMO_Volue_cubic_ang	582.12
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.511474082073434
OPENEYE_Name	~{N}-[5-[(1~{S})-2-[[(1~{R})-1-(2,4-dimethoxyphenyl)-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2OC)OC)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(c(c1)OC)[C@@H](Cc1ccccc1)NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3
InChI_3D	1S/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/t21-,24-/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,9,7,8,22,10,11,23,12,13,16,14,24,15,17,25,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7;s10;s9d11;s8d15;s11d14;;;;s12;;s14s22;s13s23;s15;s23s24;;;s17;s25;s16s19;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;2.5952,8.2604,0;-1.5,3.8884,0;3.4657,8.763,0;-2.5001,3.8883,0;3.4627,6.7579,0;-2.5051,5.6235,0;0,2.0104,0;2.5981,7.2604,0;-1,4.7604,0;4.3332,7.2605,0;-3.0051,4.7515,0;4.3391,8.2656,0;-1.5,5.6324,0;-4.5089,5.6109,0;-1.132,8.015,0;5.8403,4.381,0;0,3.7604,0;.866,6.2604,0;0,4.7604,0;1.732,6.7604,0;5.8462,6.381,0;0,5.7604,0;6.8432,5.3781,0;4.8432,5.384,0;5.2052,8.7656,0;1.232,7.6264,0;-4.0051,4.7471,0;-.6295,7.1505,0;5.8432,5.381,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,8.5098,0;-1.2494,3.4558,0;3.4642,9.263,0;-2.7488,3.4546,0;3.4619,6.2579,0;-2.7577,6.055,0;-4.9408,5.359,0;-4.077,5.8628,0;-4.7608,6.0428,0;-1.5643,7.7637,0;-.6998,8.2663,0;-1.3833,8.4473,0;5.3403,4.3825,0;6.3403,4.3795,0;5.8388,3.881,0;.5,3.7604,0;-.5,3.7604,0;.616,6.6934,0;1.116,5.8274,0;.5,4.7604,0;1.982,6.3274,0;6.2799,6.6297,0;-.433,6.0104,0;5.2052,9.2656,0;.732,7.6264,0;
Duplicates	CHEMBL103147_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p0.sdf