CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191094_p7_t0 (2533374)

Formula C₃₁H₂₉FN₃O₇S

MW 606.65

InChIKey UJOFYBSGLUPVKE-UHKILOKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 3.7009

PSA 151.91

MR 159.687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.65863

PM7_Total_Energy_ev -7459.39873

PM7_Electronic_Energy_ev -66979.15071

PM7_Dipole_Debye 25.52077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -5.684

PM7_COSMO_Area_square_ang 575.32

PM7_COSMO_Volue_cubic_ang 673.53

PM7_Electron_Affinity_ev 5.684

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 5.5

PM7_Global_Hardness_ev 2.75

PM7_Global_Softness_ev 0.36363636363636365

PM7_Chemical_Potential_ev -8.434

PM7_Electronigativity_ev 8.434

PM7_Back_Donation_Energy_ev -0.6875

PM7_Electrophilicity_ev 12.933155636363637

OPENEYE_Name (1,4-dioxo-2-naphthyl)-[1-[2-fluoro-4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]-4-piperidyl]ammonium

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4F)NC(=O)COS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES O=C(Nc1ccc(c(c1)F)C(=O)N1CCC(CC1)[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16-17,20,33H,12-15,18H2,1H3,(H,34,37)/p+1/fC31H29FN3O7S/h33-34H/q+1

InChI_3D 1S/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16-17,20,33H,12-15,18H2,1H3,(H,34,37)/p+1

AuxInfo 1/1/N:30,1,2,3,4,6,7,8,9,10,5,25,26,27,28,11,19,31,15,29,16,18,12,13,14,17,22,20,24,21,23,42,34,33,32,35,38,36,37,39,40,41,43/E:(6,7)(9,10)(12,13)(14,15)(40,41)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;;s12s19;s13;d19s21;s14;;;;s25;s26;s25s26;s15;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s31;s17;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s34;s34;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;2.3846,3.3802,0;-.4189,8.7766,0;.4552,10.2753,0;3.2507,3.8802,0;.4494,8.2702,0;1.3235,9.7689,0;2.3875,5.3854,0;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;-.4116,9.7766,0;3.2565,4.8802,0;1.5126,4.8905,0;1.325,8.7638,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.7803,6.7485,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2754,10.2804,0;3.9165,7.2523,0;0,2.0104,0;4.7759,5.7485,0;1.1236,-1.3417,0;4.3849,-2.5329,0;.4345,-3.2296,0;-.866,3.5104,0;5.6485,7.2447,0;1.685,7.3961,0;2.6927,9.1238,0;3.0527,7.7561,0;.648,5.3931,0;2.1888,8.26,0;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;2.3838,2.8802,0;-.8534,8.5291,0;.4567,10.7753,0;3.6829,3.6289,0;.4457,7.7702,0;1.7569,10.0183,0;2.3904,5.8854,0;2.9277,-1.464,0;-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;-1.0235,10.7123,0;-1.5273,9.8485,0;-1.7073,10.5323,0;4.1684,7.6842,0;3.6646,6.8204,0;5.2078,5.4966,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL5191094_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.sdf

Formula	C₃₁H₂₉FN₃O₇S
MW	606.65
InChIKey	UJOFYBSGLUPVKE-UHKILOKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	3.7009
PSA	151.91
MR	159.687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.65863
PM7_Total_Energy_ev	-7459.39873
PM7_Electronic_Energy_ev	-66979.15071
PM7_Dipole_Debye	25.52077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-5.684
PM7_COSMO_Area_square_ang	575.32
PM7_COSMO_Volue_cubic_ang	673.53
PM7_Electron_Affinity_ev	5.684
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	5.5
PM7_Global_Hardness_ev	2.75
PM7_Global_Softness_ev	0.36363636363636365
PM7_Chemical_Potential_ev	-8.434
PM7_Electronigativity_ev	8.434
PM7_Back_Donation_Energy_ev	-0.6875
PM7_Electrophilicity_ev	12.933155636363637
OPENEYE_Name	(1,4-dioxo-2-naphthyl)-[1-[2-fluoro-4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]-4-piperidyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4F)NC(=O)COS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)C(=O)N1CCC(CC1)[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16-17,20,33H,12-15,18H2,1H3,(H,34,37)/p+1/fC31H29FN3O7S/h33-34H/q+1
InChI_3D	1S/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16-17,20,33H,12-15,18H2,1H3,(H,34,37)/p+1
AuxInfo	1/1/N:30,1,2,3,4,6,7,8,9,10,5,25,26,27,28,11,19,31,15,29,16,18,12,13,14,17,22,20,24,21,23,42,34,33,32,35,38,36,37,39,40,41,43/E:(6,7)(9,10)(12,13)(14,15)(40,41)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;;s12s19;s13;d19s21;s14;;;;s25;s26;s25s26;s15;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s31;s17;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s34;s34;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;2.3846,3.3802,0;-.4189,8.7766,0;.4552,10.2753,0;3.2507,3.8802,0;.4494,8.2702,0;1.3235,9.7689,0;2.3875,5.3854,0;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;-.4116,9.7766,0;3.2565,4.8802,0;1.5126,4.8905,0;1.325,8.7638,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.7803,6.7485,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2754,10.2804,0;3.9165,7.2523,0;0,2.0104,0;4.7759,5.7485,0;1.1236,-1.3417,0;4.3849,-2.5329,0;.4345,-3.2296,0;-.866,3.5104,0;5.6485,7.2447,0;1.685,7.3961,0;2.6927,9.1238,0;3.0527,7.7561,0;.648,5.3931,0;2.1888,8.26,0;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;2.3838,2.8802,0;-.8534,8.5291,0;.4567,10.7753,0;3.6829,3.6289,0;.4457,7.7702,0;1.7569,10.0183,0;2.3904,5.8854,0;2.9277,-1.464,0;-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;-1.0235,10.7123,0;-1.5273,9.8485,0;-1.7073,10.5323,0;4.1684,7.6842,0;3.6646,6.8204,0;5.2078,5.4966,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5191094_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p7_t0.sdf