CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194829_p0_t0 (2537473)

Formula C₃₀H₂₆FN₃O₇S

MW 591.61

InChIKey VDGPKLSHFIXNHH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 4.8096

PSA 147.33

MR 153.463

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.38714

PM7_Total_Energy_ev -7302.79566

PM7_Electronic_Energy_ev -62470.8062

PM7_Dipole_Debye 3.91381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 565.41

PM7_COSMO_Volue_cubic_ang 656.62

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.8924175883463716

OPENEYE_Name [2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-fluorobenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)F

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)F

InChI 1/C30H26FN3O7S/c31-20-7-11-23(12-8-20)42(39,40)41-18-28(36)33-21-9-5-19(6-10-21)30(38)34-15-13-22(14-16-34)32-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,22,32H,13-16,18H2,(H,33,36)/f/h33H

InChI_3D 1S/C30H26FN3O7S/c31-20-7-11-23(12-8-20)42(39,40)41-18-28(36)33-21-9-5-19(6-10-21)30(38)34-15-13-22(14-16-34)32-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,22,32H,13-16,18H2,(H,33,36)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,25,26,27,28,19,30,15,17,16,29,18,13,14,22,20,24,21,23,41,33,32,31,34,37,35,36,38,39,40,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s30;s17;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;10.1938,9.8958,0;6.7207,7.8906,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;1.9197,-2.9652,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;

Duplicates CHEMBL5194829_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.sdf

Formula	C₃₀H₂₆FN₃O₇S
MW	591.61
InChIKey	VDGPKLSHFIXNHH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	4.8096
PSA	147.33
MR	153.463
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.38714
PM7_Total_Energy_ev	-7302.79566
PM7_Electronic_Energy_ev	-62470.8062
PM7_Dipole_Debye	3.91381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	565.41
PM7_COSMO_Volue_cubic_ang	656.62
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.8924175883463716
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-fluorobenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)F
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)F
InChI	1/C30H26FN3O7S/c31-20-7-11-23(12-8-20)42(39,40)41-18-28(36)33-21-9-5-19(6-10-21)30(38)34-15-13-22(14-16-34)32-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,22,32H,13-16,18H2,(H,33,36)/f/h33H
InChI_3D	1S/C30H26FN3O7S/c31-20-7-11-23(12-8-20)42(39,40)41-18-28(36)33-21-9-5-19(6-10-21)30(38)34-15-13-22(14-16-34)32-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,22,32H,13-16,18H2,(H,33,36)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,25,26,27,28,19,30,15,17,16,29,18,13,14,22,20,24,21,23,41,33,32,31,34,37,35,36,38,39,40,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s30;s17;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;5.8547,7.3906,0;10.1938,9.8958,0;6.7207,7.8906,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;1.9197,-2.9652,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5194829_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194829_p0_t0.sdf