CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194517_s0 (2537134)

Formula C₂₆H₂₇ClN₂O₆S

MW 531.02

InChIKey SFWWAUHSADNLDY-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.54

logP 6.6978

PSA 130.18

MR 137.167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.37924

PM7_Total_Energy_ev -6146.21522

PM7_Electronic_Energy_ev -58124.30809

PM7_Dipole_Debye 4.30708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 461.26

PM7_COSMO_Volue_cubic_ang 639.95

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 3.3380426617203804

OPENEYE_Name (2~{R})-6-(benzyloxycarbonylamino)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]hexanoic acid

SMILES c1ccc(cc1)COC(=O)NCCCCC(C(=O)O)NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)Cl

Canonical_SMILES O=C(OCc1ccccc1)NCCCC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl

InChI 1/C26H27ClN2O6S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)36(33,34)29-24(25(30)31)8-4-5-17-28-26(32)35-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24,29H,4-5,8,17-18H2,(H,28,32)(H,30,31)/f/h28,30H

InChI_3D 1S/C26H27ClN2O6S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)36(33,34)29-24(25(30)31)8-4-5-17-28-26(32)35-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24,29H,4-5,8,17-18H2,(H,28,32)(H,30,31)/t24-/m1/s1

AuxInfo 1/1/N:1,2,3,22,23,8,9,24,6,7,4,5,12,13,10,11,25,21,16,15,14,18,17,26,19,20,36,27,28,29,33,30,31,32,34,35/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(30,31)(33,34)/F:1,2,3,22,23,8,9,24,6,7,4,5,12,13,10,11,25,21,16,15,14,18,17,26,19,20,36,27,28,33,29,30,31,32,34,35/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(33,34)/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;;;s16;;s22;s22;s23;s19s24;s20s25;s26;d19;d20;;;s19;s20s21;s17s28d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-9.5382,7.5052,0;-8.6707,6.0027,0;-10.3984,5.0052,0;-11.2659,6.5077,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6677,8.0078,0;-7.8002,6.5053,0;-11.2689,4.5026,0;-12.1364,6.0051,0;-9.5353,6.5052,0;-10.4013,6.0052,0;0,2.0104,0;-7.7942,7.5104,0;-12.1424,5,0;-4.6962,8.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-4.3301,7.5104,0;-1.7321,6.0104,0;-5.1962,8.0104,0;-.866,5.5104,0;-6.0622,8.5104,0;-3.6962,8.8764,0;-1.7321,4.0104,0;-7.4282,8.8764,0;-6.4282,7.1444,0;-5.1962,9.7424,0;0,4.0104,0;-6.9282,8.0104,0;-13.0084,4.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.9716,7.7546,0;-8.6714,5.5027,0;-9.965,4.7558,0;-11.2652,7.0077,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6691,8.5078,0;-7.3679,6.254,0;-11.2675,4.0026,0;-12.5687,6.2564,0;-.5,3.0104,0;.5,3.0104,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-5.4462,7.5774,0;-.433,5.7604,0;-6.0622,9.0104,0;-4.9462,10.1755,0;

Duplicates CHEMBL5194517_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.sdf

Formula	C₂₆H₂₇ClN₂O₆S
MW	531.02
InChIKey	SFWWAUHSADNLDY-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.54
logP	6.6978
PSA	130.18
MR	137.167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.37924
PM7_Total_Energy_ev	-6146.21522
PM7_Electronic_Energy_ev	-58124.30809
PM7_Dipole_Debye	4.30708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	461.26
PM7_COSMO_Volue_cubic_ang	639.95
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	3.3380426617203804
OPENEYE_Name	(2~{R})-6-(benzyloxycarbonylamino)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]hexanoic acid
SMILES	c1ccc(cc1)COC(=O)NCCCCC(C(=O)O)NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)Cl
Canonical_SMILES	O=C(OCc1ccccc1)NCCCC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
InChI	1/C26H27ClN2O6S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)36(33,34)29-24(25(30)31)8-4-5-17-28-26(32)35-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24,29H,4-5,8,17-18H2,(H,28,32)(H,30,31)/f/h28,30H
InChI_3D	1S/C26H27ClN2O6S/c27-22-13-9-20(10-14-22)21-11-15-23(16-12-21)36(33,34)29-24(25(30)31)8-4-5-17-28-26(32)35-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24,29H,4-5,8,17-18H2,(H,28,32)(H,30,31)/t24-/m1/s1
AuxInfo	1/1/N:1,2,3,22,23,8,9,24,6,7,4,5,12,13,10,11,25,21,16,15,14,18,17,26,19,20,36,27,28,29,33,30,31,32,34,35/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(30,31)(33,34)/F:1,2,3,22,23,8,9,24,6,7,4,5,12,13,10,11,25,21,16,15,14,18,17,26,19,20,36,27,28,33,29,30,31,32,34,35/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)(33,34)/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;d8s9;s10d11;s12d13;;;s16;;s22;s22;s23;s19s24;s20s25;s26;d19;d20;;;s19;s20s21;s17s28d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-9.5382,7.5052,0;-8.6707,6.0027,0;-10.3984,5.0052,0;-11.2659,6.5077,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6677,8.0078,0;-7.8002,6.5053,0;-11.2689,4.5026,0;-12.1364,6.0051,0;-9.5353,6.5052,0;-10.4013,6.0052,0;0,2.0104,0;-7.7942,7.5104,0;-12.1424,5,0;-4.6962,8.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-2.5981,6.5104,0;-4.3301,7.5104,0;-1.7321,6.0104,0;-5.1962,8.0104,0;-.866,5.5104,0;-6.0622,8.5104,0;-3.6962,8.8764,0;-1.7321,4.0104,0;-7.4282,8.8764,0;-6.4282,7.1444,0;-5.1962,9.7424,0;0,4.0104,0;-6.9282,8.0104,0;-13.0084,4.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-9.9716,7.7546,0;-8.6714,5.5027,0;-9.965,4.7558,0;-11.2652,7.0077,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6691,8.5078,0;-7.3679,6.254,0;-11.2675,4.0026,0;-12.5687,6.2564,0;-.5,3.0104,0;.5,3.0104,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-5.4462,7.5774,0;-.433,5.7604,0;-6.0622,9.0104,0;-4.9462,10.1755,0;
Duplicates	CHEMBL5194517_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194517_s0.sdf