CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102759_p0 (2879)

Formula C₂₅H₂₉N₃O₇S

MW 515.58

InChIKey SAYIBVPKGBUISH-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.75

logP 4.078

PSA 168.59

MR 134.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.4707

PM7_Total_Energy_ev -6263.50698

PM7_Electronic_Energy_ev -59694.13693

PM7_Dipole_Debye 6.38784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 464.59

PM7_COSMO_Volue_cubic_ang 606.28

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.461724013081056

OPENEYE_Name 2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2,2-bis(4-methoxyphenyl)acetamide

SMILES c1cc(ccc1C(c2ccc(cc2)OC)(C(=O)N)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC

Canonical_SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(C(=O)N)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/f/h26H2

InChI_3D 1S/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/t23-/m0/s1

AuxInfo 1/1/N:20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,19,25,26,28,27,32,33,29,30,31,34,35,36/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(19,20)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s19;s15;s23s25;d19;;;s18;s24;s16s20;s17s21;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;0,-1.75,0;-1.5,-.884,0;6.1276,2.3601,0;1,-1.75,0;-1.5,-2.616,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;-1.25,-.451,0;-2,-.884,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;

Duplicates CHEMBL102759_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.sdf

Formula	C₂₅H₂₉N₃O₇S
MW	515.58
InChIKey	SAYIBVPKGBUISH-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.75
logP	4.078
PSA	168.59
MR	134.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.4707
PM7_Total_Energy_ev	-6263.50698
PM7_Electronic_Energy_ev	-59694.13693
PM7_Dipole_Debye	6.38784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	464.59
PM7_COSMO_Volue_cubic_ang	606.28
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.461724013081056
OPENEYE_Name	2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2,2-bis(4-methoxyphenyl)acetamide
SMILES	c1cc(ccc1C(c2ccc(cc2)OC)(C(=O)N)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)(C(=O)N)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/f/h26H2
InChI_3D	1S/C25H29N3O7S/c1-34-19-9-5-17(6-10-19)25(24(26)31,18-7-11-20(35-2)12-8-18)27-15-23(30)16-4-13-22(29)21(14-16)28-36(3,32)33/h4-14,23,27-30H,15H2,1-3H3,(H2,26,31)/t23-/m0/s1
AuxInfo	1/1/N:20,21,22,5,1,2,3,4,6,7,8,9,10,11,23,14,12,13,16,17,15,18,24,19,25,26,28,27,32,33,29,30,31,34,35,36/E:(1,2)(5,6,7,8)(9,10,11,12)(17,18)(19,20)(32,33)(34,35)/F:m/E:m/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;;;s14s23;s12s13s19;s19;s15;s23s25;d19;;;s18;s24;s16s20;s17s21;s22s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;0,-1.75,0;-1.5,-.884,0;6.1276,2.3601,0;1,-1.75,0;-1.5,-2.616,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,-7.4434,0;1.116,-6.5774,0;1.299,-7.2604,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;-1.25,-.451,0;-2,-.884,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;
Duplicates	CHEMBL102759_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102759_p0.sdf