CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185480_t0 (2527268)

Formula C₂₆H₂₃FN₄O₇S

MW 554.55

InChIKey QRXWFIUOYVKMRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.85

logP 5.3567

PSA 146.12

MR 138.58

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.19151

PM7_Total_Energy_ev -6950.17375

PM7_Electronic_Energy_ev -60413.97733

PM7_Dipole_Debye 6.14974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 501.67

PM7_COSMO_Volue_cubic_ang 625.73

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.450997416261985

OPENEYE_Name (~{E})-1-[4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-2-methoxy-phenyl]-~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]ethanimine

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc(c(c3)OC)C(=NN=Cc4ccc(cc4)F)C

Canonical_SMILES COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)ccc1/C(=N/N=C/c1ccc(cc1)F)/C

InChI 1/C26H23FN4O7S/c1-18(29-28-17-19-8-10-20(27)11-9-19)23-13-12-21(16-24(23)35-2)36-14-15-37-25-26(31(32)38-30-25)39(33,34)22-6-4-3-5-7-22/h3-13,16-17H,14-15H2,1-2H3

InChI_3D 1S/C26H24FN4O7S/c1-18(29-28-17-19-8-10-20(27)11-9-19)23-13-12-21(16-24(23)35-2)36-14-15-37-25-26(31(32)38-30-25)39(33,34)22-6-4-3-5-7-22/h3-13,16-17,32H,14-15H2,1-2H3/b28-17+,29-18+

AuxInfo 1/0/N:23,24,1,2,3,10,11,5,6,8,9,7,4,25,26,12,21,22,13,17,15,18,14,16,19,20,38,28,29,27,30,31,32,33,35,36,37,34,39/E:(4,5)(6,7)(8,9)(10,11)(33,34)/CRV:31.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4;s7d12;s12d14;s8d9;d10s11;;s19;s13;s14;s22;;;s25;d19;w21;w22s28;d20;s30;;;s27s30;s16s24;s15s25;s19s26;s17;s18s20d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.342,-3.0245,0;-2.7112,-6.6714,0;-2.5352,-4.9453,0;-3.7566,-2.2137,0;-1.7112,-6.7734,0;-1.5352,-5.0473,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-5.1606,-1.1941,0;-3.1182,-5.7579,0;-5.3417,-2.9196,0;-4.1608,-1.299,0;-5.756,-2.0038,0;-1.1181,-5.9619,0;2.1751,-1.6195,0;;1.0015,0,0;-4.113,-5.6564,0;-5.927,-3.7304,0;-6.9218,-3.629,0;-7.1574,-.9859,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;-4.5226,-4.7441,0;-5.5174,-4.6427,0;1.3133,.9518,0;2.2648,1.2595,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-6.7506,-1.8994,0;-3.572,-.4907,0;-.5888,-.8082,0;-.1233,-6.0633,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.1379,-3.481,0;-3.0045,-7.0764,0;-2.7407,-4.4895,0;-3.2594,-2.2659,0;-1.5078,-7.2301,0;-1.2438,-4.641,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.3626,-.7367,0;-4.4056,-6.0618,0;-6.8711,-3.1315,0;-6.9725,-4.1264,0;-7.4192,-3.5782,0;-6.7007,-.7825,0;-7.6142,-1.1894,0;-7.3609,-.5292,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;

Duplicates CHEMBL5185480_t0;CHEMBL5185480_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.sdf

Formula	C₂₆H₂₃FN₄O₇S
MW	554.55
InChIKey	QRXWFIUOYVKMRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.85
logP	5.3567
PSA	146.12
MR	138.58
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.19151
PM7_Total_Energy_ev	-6950.17375
PM7_Electronic_Energy_ev	-60413.97733
PM7_Dipole_Debye	6.14974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	501.67
PM7_COSMO_Volue_cubic_ang	625.73
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.450997416261985
OPENEYE_Name	(~{E})-1-[4-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-2-methoxy-phenyl]-~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]ethanimine
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc(c(c3)OC)C(=NN=Cc4ccc(cc4)F)C
Canonical_SMILES	COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)ccc1/C(=N/N=C/c1ccc(cc1)F)/C
InChI	1/C26H23FN4O7S/c1-18(29-28-17-19-8-10-20(27)11-9-19)23-13-12-21(16-24(23)35-2)36-14-15-37-25-26(31(32)38-30-25)39(33,34)22-6-4-3-5-7-22/h3-13,16-17H,14-15H2,1-2H3
InChI_3D	1S/C26H24FN4O7S/c1-18(29-28-17-19-8-10-20(27)11-9-19)23-13-12-21(16-24(23)35-2)36-14-15-37-25-26(31(32)38-30-25)39(33,34)22-6-4-3-5-7-22/h3-13,16-17,32H,14-15H2,1-2H3/b28-17+,29-18+
AuxInfo	1/0/N:23,24,1,2,3,10,11,5,6,8,9,7,4,25,26,12,21,22,13,17,15,18,14,16,19,20,38,28,29,27,30,31,32,33,35,36,37,34,39/E:(4,5)(6,7)(8,9)(10,11)(33,34)/CRV:31.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s5d6;s4;s7d12;s12d14;s8d9;d10s11;;s19;s13;s14;s22;;;s25;d19;w21;w22s28;d20;s30;;;s27s30;s16s24;s15s25;s19s26;s17;s18s20d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.342,-3.0245,0;-2.7112,-6.6714,0;-2.5352,-4.9453,0;-3.7566,-2.2137,0;-1.7112,-6.7734,0;-1.5352,-5.0473,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-5.1606,-1.1941,0;-3.1182,-5.7579,0;-5.3417,-2.9196,0;-4.1608,-1.299,0;-5.756,-2.0038,0;-1.1181,-5.9619,0;2.1751,-1.6195,0;;1.0015,0,0;-4.113,-5.6564,0;-5.927,-3.7304,0;-6.9218,-3.629,0;-7.1574,-.9859,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;-4.5226,-4.7441,0;-5.5174,-4.6427,0;1.3133,.9518,0;2.2648,1.2595,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-6.7506,-1.8994,0;-3.572,-.4907,0;-.5888,-.8082,0;-.1233,-6.0633,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.1379,-3.481,0;-3.0045,-7.0764,0;-2.7407,-4.4895,0;-3.2594,-2.2659,0;-1.5078,-7.2301,0;-1.2438,-4.641,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.3626,-.7367,0;-4.4056,-6.0618,0;-6.8711,-3.1315,0;-6.9725,-4.1264,0;-7.4192,-3.5782,0;-6.7007,-.7825,0;-7.6142,-1.1894,0;-7.3609,-.5292,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;
Duplicates	CHEMBL5185480_t0;CHEMBL5185480_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185480_t0.sdf