CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199175 (2542128)

Formula C₃₁H₂₈FN₃O₅S

MW 573.64

InChIKey PUBPSDVGKSFNGZ-YNDYHMGXNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.4

logP 6.8251

PSA 122.84

MR 152.985

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.6271

PM7_Total_Energy_ev -6861.69257

PM7_Electronic_Energy_ev -66774.92203

PM7_Dipole_Debye 1.09444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 533.41

PM7_COSMO_Volue_cubic_ang 676.57

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 3.3261217698403582

OPENEYE_Name phenyl (~{E},3~{S})-1-fluoro-5-phenyl-3-[[2-[(pyridine-4-carbonylamino)methyl]benzoyl]amino]pent-1-ene-1-sulfonate

SMILES c1ccc(cc1)CCC(C=C(F)S(=O)(=O)Oc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4

Canonical_SMILES O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C(/S(=O)(=O)Oc1ccccc1)F)CCc1ccccc1

InChI 1/C31H28FN3O5S/c32-29(41(38,39)40-27-12-5-2-6-13-27)21-26(16-15-23-9-3-1-4-10-23)35-31(37)28-14-8-7-11-25(28)22-34-30(36)24-17-19-33-20-18-24/h1-14,17-21,26H,15-16,22H2,(H,34,36)(H,35,37)/f/h34-35H

InChI_3D 1S/C31H28FN3O5S/c32-29(41(38,39)40-27-12-5-2-6-13-27)21-26(16-15-23-9-3-1-4-10-23)35-31(37)28-14-8-7-11-25(28)22-34-30(36)24-17-19-33-20-18-24/h1-14,17-21,26H,15-16,22H2,(H,34,36)(H,35,37)/b29-21+/t26-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,28,30,15,16,17,18,24,29,21,20,22,31,23,19,27,26,25,40,32,33,34,36,35,37,38,39,41/E:(3,4)(5,6)(9,10)(12,13)(17,18)(19,20)(38,39)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;d15;s16;d9;s15d16;d10s11;d12s19;d13s14;;s19;s20;w24;s21;s22;s28;s24s30;s17d18;s26s29;s25s31;d25;d26;;;s23;s27;s27d37d38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:6.8255,-7.8619,0;5.2331,3.2027,0;.866,-5.5104,0;7.3305,-6.9988,0;5.8254,-7.8618,0;-.0015,-5.0129,0;5.7331,2.3366,0;4.2331,3.2086,0;1.7335,-5.0129,0;6.8305,-6.1268,0;5.3254,-6.9898,0;-.0015,-4.0077,0;5.2279,1.4676,0;3.7279,2.3395,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0077,0;;5.8254,-6.1179,0;.866,-3.5,0;4.2228,1.4646,0;3.8356,-2.6479,0;2.601,-3.5103,0;0,-1,0;4.3382,-1.7833,0;5.328,-5.2504,0;.866,-2.5,0;4.8305,-4.3829,0;4.3331,-3.5154,0;0,2.0104,0;.866,-1.5,0;3.4656,-4.0128,0;2.604,-2.5103,0;-.866,-1.5,0;2.9732,-1.4133,0;4.7082,-.4184,0;3.3433,-.0483,0;5.3382,-1.7863,0;3.8407,-.9158,0;7.0742,-8.2956,0;5.4844,3.635,0;.866,-6.0104,0;7.8305,-7.001,0;5.5748,-8.2945,0;-.4341,-5.2635,0;6.2331,2.3359,0;3.985,3.6427,0;2.1662,-5.2635,0;7.083,-5.6952,0;4.8254,-6.9898,0;-.4352,-3.759,0;5.4779,1.0346,0;3.2279,2.3425,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3356,-2.6464,0;5.7617,-5.0016,0;4.8942,-5.4991,0;.366,-2.5,0;1.366,-2.5,0;5.2643,-4.1341,0;4.3968,-4.6316,0;4.7668,-3.2666,0;1.299,-1.25,0;3.4641,-4.5128,0;

Duplicates CHEMBL5199175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.sdf

Formula	C₃₁H₂₈FN₃O₅S
MW	573.64
InChIKey	PUBPSDVGKSFNGZ-YNDYHMGXNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.4
logP	6.8251
PSA	122.84
MR	152.985
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.6271
PM7_Total_Energy_ev	-6861.69257
PM7_Electronic_Energy_ev	-66774.92203
PM7_Dipole_Debye	1.09444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	533.41
PM7_COSMO_Volue_cubic_ang	676.57
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	3.3261217698403582
OPENEYE_Name	phenyl (~{E},3~{S})-1-fluoro-5-phenyl-3-[[2-[(pyridine-4-carbonylamino)methyl]benzoyl]amino]pent-1-ene-1-sulfonate
SMILES	c1ccc(cc1)CCC(C=C(F)S(=O)(=O)Oc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4
Canonical_SMILES	O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C(/S(=O)(=O)Oc1ccccc1)F)CCc1ccccc1
InChI	1/C31H28FN3O5S/c32-29(41(38,39)40-27-12-5-2-6-13-27)21-26(16-15-23-9-3-1-4-10-23)35-31(37)28-14-8-7-11-25(28)22-34-30(36)24-17-19-33-20-18-24/h1-14,17-21,26H,15-16,22H2,(H,34,36)(H,35,37)/f/h34-35H
InChI_3D	1S/C31H28FN3O5S/c32-29(41(38,39)40-27-12-5-2-6-13-27)21-26(16-15-23-9-3-1-4-10-23)35-31(37)28-14-8-7-11-25(28)22-34-30(36)24-17-19-33-20-18-24/h1-14,17-21,26H,15-16,22H2,(H,34,36)(H,35,37)/b29-21+/t26-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,28,30,15,16,17,18,24,29,21,20,22,31,23,19,27,26,25,40,32,33,34,36,35,37,38,39,41/E:(3,4)(5,6)(9,10)(12,13)(17,18)(19,20)(38,39)/F:m/E:m/CRV:41.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;d15;s16;d9;s15d16;d10s11;d12s19;d13s14;;s19;s20;w24;s21;s22;s28;s24s30;s17d18;s26s29;s25s31;d25;d26;;;s23;s27;s27d37d38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:6.8255,-7.8619,0;5.2331,3.2027,0;.866,-5.5104,0;7.3305,-6.9988,0;5.8254,-7.8618,0;-.0015,-5.0129,0;5.7331,2.3366,0;4.2331,3.2086,0;1.7335,-5.0129,0;6.8305,-6.1268,0;5.3254,-6.9898,0;-.0015,-4.0077,0;5.2279,1.4676,0;3.7279,2.3395,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0077,0;;5.8254,-6.1179,0;.866,-3.5,0;4.2228,1.4646,0;3.8356,-2.6479,0;2.601,-3.5103,0;0,-1,0;4.3382,-1.7833,0;5.328,-5.2504,0;.866,-2.5,0;4.8305,-4.3829,0;4.3331,-3.5154,0;0,2.0104,0;.866,-1.5,0;3.4656,-4.0128,0;2.604,-2.5103,0;-.866,-1.5,0;2.9732,-1.4133,0;4.7082,-.4184,0;3.3433,-.0483,0;5.3382,-1.7863,0;3.8407,-.9158,0;7.0742,-8.2956,0;5.4844,3.635,0;.866,-6.0104,0;7.8305,-7.001,0;5.5748,-8.2945,0;-.4341,-5.2635,0;6.2331,2.3359,0;3.985,3.6427,0;2.1662,-5.2635,0;7.083,-5.6952,0;4.8254,-6.9898,0;-.4352,-3.759,0;5.4779,1.0346,0;3.2279,2.3425,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3356,-2.6464,0;5.7617,-5.0016,0;4.8942,-5.4991,0;.366,-2.5,0;1.366,-2.5,0;5.2643,-4.1341,0;4.3968,-4.6316,0;4.7668,-3.2666,0;1.299,-1.25,0;3.4641,-4.5128,0;
Duplicates	CHEMBL5199175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199175.sdf