CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106487_p0 (6843)

Formula C₂₆H₃₂N₄O₄S

MW 496.62

InChIKey HVHRESFBGRZSMS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 5.4945

PSA 128.8

MR 137.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.98597

PM7_Total_Energy_ev -5728.37818

PM7_Electronic_Energy_ev -55416.70827

PM7_Dipole_Debye 9.56068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 469.33

PM7_COSMO_Volue_cubic_ang 589.41

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.8759729867177217

OPENEYE_Name ~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]pentanamide

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)CCCC)O

Canonical_SMILES CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O

InChI 1/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/t25-/m0/s1

AuxInfo 1/1/N:19,22,23,1,2,21,3,4,5,6,7,8,9,10,20,11,24,12,25,13,14,15,16,17,26,18,27,30,28,29,34,31,32,33,35/E:(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s18;s19;s21s22;s20;;s14s25;d11s12;s15s18;s16;s24s25;d18;;;s26;s17s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s34;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;12.7975,1.3552,0;11.9278,-.1461,0;11.9277,1.8591,0;11.058,.3578,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;12.7932,.3552,0;7.8062,1.4926,0;11.0536,1.3629,0;14.306,-1.522,0;10.839,-3.517,0;5.1969,-.0088,0;13.4392,-2.0207,0;11.7057,-3.0182,0;12.5725,-2.5195,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;14.3074,-.522,0;9.323,2.3654,0;3.4634,-1.0063,0;15.1713,-2.0232,0;10.6895,2.7295,0;9.687,.9989,0;1.2315,-.8691,0;10.1883,1.8642,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;13.2313,1.604,0;11.9278,-.6461,0;11.9299,2.3591,0;10.6254,.1071,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.0884,-3.9503,0;10.5896,-3.0836,0;10.4056,-3.7663,0;4.9475,.4246,0;5.4463,-.4422,0;13.6886,-2.4541,0;13.1899,-1.5874,0;11.4564,-2.5848,0;11.9551,-3.4516,0;12.8219,-2.9529,0;12.3231,-2.0861,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;14.7408,-.2726,0;9.3237,2.8654,0;3.4627,-1.5063,0;1.4809,-1.3024,0;

Duplicates CHEMBL106487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.sdf

Formula	C₂₆H₃₂N₄O₄S
MW	496.62
InChIKey	HVHRESFBGRZSMS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	5.4945
PSA	128.8
MR	137.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.98597
PM7_Total_Energy_ev	-5728.37818
PM7_Electronic_Energy_ev	-55416.70827
PM7_Dipole_Debye	9.56068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	469.33
PM7_COSMO_Volue_cubic_ang	589.41
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.8759729867177217
OPENEYE_Name	~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]pentanamide
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)CCCC)O
Canonical_SMILES	CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
InChI	1/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H32N4O4S/c1-2-3-6-26(32)29-22-11-13-24(14-12-22)35(33,34)30-23-9-7-20(8-10-23)15-17-28-19-25(31)21-5-4-16-27-18-21/h4-5,7-14,16,18,25,28,30-31H,2-3,6,15,17,19H2,1H3,(H,29,32)/t25-/m0/s1
AuxInfo	1/1/N:19,22,23,1,2,21,3,4,5,6,7,8,9,10,20,11,24,12,25,13,14,15,16,17,26,18,27,30,28,29,34,31,32,33,35/E:(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/CRV:35.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s18;s19;s21s22;s20;;s14s25;d11s12;s15s18;s16;s24s25;d18;;;s26;s17s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s34;/rC:-.8675,.4975,0;;6.9275,-.0138,0;6.0622,1.49,0;7.7988,.4875,0;6.9335,1.9913,0;12.7975,1.3552,0;11.9278,-.1461,0;11.9277,1.8591,0;11.058,.3578,0;-.8675,1.5027,0;.8675,1.5027,0;6.0636,.49,0;.8675,.4975,0;12.7932,.3552,0;7.8062,1.4926,0;11.0536,1.3629,0;14.306,-1.522,0;10.839,-3.517,0;5.1969,-.0088,0;13.4392,-2.0207,0;11.7057,-3.0182,0;12.5725,-2.5195,0;4.3301,-.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;14.3074,-.522,0;9.323,2.3654,0;3.4634,-1.0063,0;15.1713,-2.0232,0;10.6895,2.7295,0;9.687,.9989,0;1.2315,-.8691,0;10.1883,1.8642,0;-1.3001,.2469,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;8.2307,.2356,0;6.9327,2.4913,0;13.2313,1.604,0;11.9278,-.6461,0;11.9299,2.3591,0;10.6254,.1071,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.0884,-3.9503,0;10.5896,-3.0836,0;10.4056,-3.7663,0;4.9475,.4246,0;5.4463,-.4422,0;13.6886,-2.4541,0;13.1899,-1.5874,0;11.4564,-2.5848,0;11.9551,-3.4516,0;12.8219,-2.9529,0;12.3231,-2.0861,0;4.0808,-.0741,0;4.5795,-.9409,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;14.7408,-.2726,0;9.3237,2.8654,0;3.4627,-1.5063,0;1.4809,-1.3024,0;
Duplicates	CHEMBL106487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106487_p0.sdf