CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199661 (2542646)

Formula C₃₃H₃₃FN₂O₉S₂

MW 684.75

InChIKey HOEKCBWTPGKBBS-WUPVYKDLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.23

logP 7.5199

PSA 175.35

MR 174.113

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.12011

PM7_Total_Energy_ev -8347.46729

PM7_Electronic_Energy_ev -92955.63142

PM7_Dipole_Debye 10.55948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 539.68

PM7_COSMO_Volue_cubic_ang 780.3

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 3.0090664134438305

OPENEYE_Name (2~{S})-2-[4-[[(1~{S})-1-carboxyethyl]-(p-tolylsulfonyl)amino]-3-[(4-fluorophenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]propanoic acid

SMILES c1cc(ccc1COc2cc(ccc2N(C(C(=O)O)C)S(=O)(=O)c3ccc(cc3)C)N(C(C(=O)O)C)S(=O)(=O)c4ccc(cc4)C)F

Canonical_SMILES Fc1ccc(cc1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)C)[C@H](C(=O)O)C)N(S(=O)(=O)c1ccc(cc1)C)[C@H](C(=O)O)C

InChI 1/C33H33FN2O9S2/c1-21-5-14-28(15-6-21)46(41,42)35(23(3)32(37)38)27-13-18-30(31(19-27)45-20-25-9-11-26(34)12-10-25)36(24(4)33(39)40)47(43,44)29-16-7-22(2)8-17-29/h5-19,23-24H,20H2,1-4H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C33H33FN2O9S2/c1-21-5-14-28(15-6-21)46(41,42)35(23(3)32(37)38)27-13-18-30(31(19-27)45-20-25-9-11-26(34)12-10-25)36(24(4)33(39)40)47(43,44)29-16-7-22(2)8-17-29/h5-19,23-24H,20H2,1-4H3,(H,37,38)(H,39,40)/t23-,24-/m0/s1

AuxInfo 1/1/N:27,28,29,30,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,31,16,17,32,33,18,22,19,23,24,20,21,25,26,45,34,35,36,42,37,43,38,39,40,41,44,46,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(37,38)(39,40)(41,42)(43,44)/F:27,28,29,30,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,31,16,17,32,33,18,22,19,23,24,20,21,25,26,45,34,35,42,36,43,37,38,39,40,41,44,46,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(41,42)(43,44)/CRV:46.6,47.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d7;d1;s2;d3;s4;d5;s6;;s3d4;s5d6;s1d2;s7d15;s8;s15d20;s9d10;s11d12;s13d14;;;s16;s17;;;s18;s25s29;s26s30;s19s32;s20s33;d25;d26;;;;;s25;s26;s21s31;s22;s23s34d38d39;s24s35d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2655,2.6318,0;-5.0005,2.6293,0;1.4981,-7.9,0;-.2369,-7.8949,0;-2.6071,-3.5052,0;-1.7425,-4.0077,0;-.8675,1.5027,0;.8675,1.5027,0;-3.264,1.6266,0;-4.999,1.6241,0;1.5011,-6.8948,0;-.2339,-6.8897,0;-1.7395,-2.0026,0;-4.1337,3.128,0;.6292,-8.395,0;;-2.61,-2.5052,0;-.872,-3.5051,0;-.866,-2.5,0;0,2.0104,0;-4.1308,1.1176,0;.6351,-6.3846,0;-5.8574,-2.6349,0;2.376,-3.3897,0;-4.1352,4.128,0;.6262,-9.395,0;-4.4908,-2.9989,0;1.0111,-3.0197,0;0,-1,0;-4.9921,-2.1336,0;1.5085,-3.8872,0;-4.1268,-1.6324,0;.641,-4.3846,0;-6.7241,-2.1361,0;3.2405,-3.8923,0;-3.1282,-.6309,0;-5.1282,-.6338,0;-.3619,-5.3816,0;1.638,-5.3875,0;-5.8559,-3.6349,0;2.3789,-2.3897,0;0,-2,0;0,3.0104,0;-4.1282,-.6324,0;.638,-5.3846,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8332,2.883,0;-5.4335,2.8793,0;1.93,-8.1519,0;-.6703,-8.1443,0;-3.0401,-3.7552,0;-1.7432,-4.5077,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8299,1.3785,0;-5.4324,1.3747,0;1.9356,-6.6474,0;-.6669,-6.6397,0;-1.7409,-1.5026,0;-3.6352,4.1287,0;-4.6351,4.1273,0;-4.1359,4.628,0;.1262,-9.3935,0;1.1262,-9.3964,0;.6247,-9.895,0;-4.0582,-2.7483,0;-4.9235,-3.2496,0;-4.2402,-3.4316,0;1.4448,-2.7709,0;.7623,-2.5859,0;.5773,-3.2684,0;.5,-1,0;-.5,-1,0;-5.2427,-1.701,0;1.7572,-4.3209,0;-6.2886,-3.8855,0;2.8127,-2.141,0;

Duplicates CHEMBL5199661

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.sdf

Formula	C₃₃H₃₃FN₂O₉S₂
MW	684.75
InChIKey	HOEKCBWTPGKBBS-WUPVYKDLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.23
logP	7.5199
PSA	175.35
MR	174.113
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.12011
PM7_Total_Energy_ev	-8347.46729
PM7_Electronic_Energy_ev	-92955.63142
PM7_Dipole_Debye	10.55948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	539.68
PM7_COSMO_Volue_cubic_ang	780.3
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	3.0090664134438305
OPENEYE_Name	(2~{S})-2-[4-[[(1~{S})-1-carboxyethyl]-(p-tolylsulfonyl)amino]-3-[(4-fluorophenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]propanoic acid
SMILES	c1cc(ccc1COc2cc(ccc2N(C(C(=O)O)C)S(=O)(=O)c3ccc(cc3)C)N(C(C(=O)O)C)S(=O)(=O)c4ccc(cc4)C)F
Canonical_SMILES	Fc1ccc(cc1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)C)[C@H](C(=O)O)C)N(S(=O)(=O)c1ccc(cc1)C)[C@H](C(=O)O)C
InChI	1/C33H33FN2O9S2/c1-21-5-14-28(15-6-21)46(41,42)35(23(3)32(37)38)27-13-18-30(31(19-27)45-20-25-9-11-26(34)12-10-25)36(24(4)33(39)40)47(43,44)29-16-7-22(2)8-17-29/h5-19,23-24H,20H2,1-4H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C33H33FN2O9S2/c1-21-5-14-28(15-6-21)46(41,42)35(23(3)32(37)38)27-13-18-30(31(19-27)45-20-25-9-11-26(34)12-10-25)36(24(4)33(39)40)47(43,44)29-16-7-22(2)8-17-29/h5-19,23-24H,20H2,1-4H3,(H,37,38)(H,39,40)/t23-,24-/m0/s1
AuxInfo	1/1/N:27,28,29,30,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,31,16,17,32,33,18,22,19,23,24,20,21,25,26,45,34,35,36,42,37,43,38,39,40,41,44,46,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(37,38)(39,40)(41,42)(43,44)/F:27,28,29,30,3,4,5,6,1,2,9,10,7,11,12,13,14,8,15,31,16,17,32,33,18,22,19,23,24,20,21,25,26,45,34,35,42,36,43,37,38,39,40,41,44,46,47/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(41,42)(43,44)/CRV:46.6,47.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d7;d1;s2;d3;s4;d5;s6;;s3d4;s5d6;s1d2;s7d15;s8;s15d20;s9d10;s11d12;s13d14;;;s16;s17;;;s18;s25s29;s26s30;s19s32;s20s33;d25;d26;;;;;s25;s26;s21s31;s22;s23s34d38d39;s24s35d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2655,2.6318,0;-5.0005,2.6293,0;1.4981,-7.9,0;-.2369,-7.8949,0;-2.6071,-3.5052,0;-1.7425,-4.0077,0;-.8675,1.5027,0;.8675,1.5027,0;-3.264,1.6266,0;-4.999,1.6241,0;1.5011,-6.8948,0;-.2339,-6.8897,0;-1.7395,-2.0026,0;-4.1337,3.128,0;.6292,-8.395,0;;-2.61,-2.5052,0;-.872,-3.5051,0;-.866,-2.5,0;0,2.0104,0;-4.1308,1.1176,0;.6351,-6.3846,0;-5.8574,-2.6349,0;2.376,-3.3897,0;-4.1352,4.128,0;.6262,-9.395,0;-4.4908,-2.9989,0;1.0111,-3.0197,0;0,-1,0;-4.9921,-2.1336,0;1.5085,-3.8872,0;-4.1268,-1.6324,0;.641,-4.3846,0;-6.7241,-2.1361,0;3.2405,-3.8923,0;-3.1282,-.6309,0;-5.1282,-.6338,0;-.3619,-5.3816,0;1.638,-5.3875,0;-5.8559,-3.6349,0;2.3789,-2.3897,0;0,-2,0;0,3.0104,0;-4.1282,-.6324,0;.638,-5.3846,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8332,2.883,0;-5.4335,2.8793,0;1.93,-8.1519,0;-.6703,-8.1443,0;-3.0401,-3.7552,0;-1.7432,-4.5077,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8299,1.3785,0;-5.4324,1.3747,0;1.9356,-6.6474,0;-.6669,-6.6397,0;-1.7409,-1.5026,0;-3.6352,4.1287,0;-4.6351,4.1273,0;-4.1359,4.628,0;.1262,-9.3935,0;1.1262,-9.3964,0;.6247,-9.895,0;-4.0582,-2.7483,0;-4.9235,-3.2496,0;-4.2402,-3.4316,0;1.4448,-2.7709,0;.7623,-2.5859,0;.5773,-3.2684,0;.5,-1,0;-.5,-1,0;-5.2427,-1.701,0;1.7572,-4.3209,0;-6.2886,-3.8855,0;2.8127,-2.141,0;
Duplicates	CHEMBL5199661
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199661.sdf