CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191315_m2_p7_t0 (2533621)

Formula C₂₂H₂₃FN₅O₄S

MW 472.51

InChIKey OCTFYJFDIOUEOF-IQSWZEKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.408

PSA 125.09

MR 136.384

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.43782

PM7_Total_Energy_ev -5757.98284

PM7_Electronic_Energy_ev -50421.03294

PM7_Dipole_Debye 25.55891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 427.49

PM7_COSMO_Volue_cubic_ang 517.86

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 6.137

PM7_Global_Hardness_ev 3.0685

PM7_Global_Softness_ev 0.32589212970506765

PM7_Chemical_Potential_ev -7.1905

PM7_Electronigativity_ev 7.1905

PM7_Back_Donation_Energy_ev -0.767125

PM7_Electrophilicity_ev 8.42484768616588

OPENEYE_Name (3~{Z})-5-fluoro-3-[(3~{E})-3-(2-piperazin-4-ium-1-ylsulfonylethoxyimino)indolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CC[NH2+]CC3)C(=C4c5cc(ccc5NC4=O)F)N2

Canonical_SMILES Fc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCCS(=O)(=O)N1CC[NH2+]CC1)cccc3)/C(=O)N2

InChI 1/C22H22FN5O4S/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-32-11-12-33(30,31)28-9-7-24-8-10-28/h1-6,13,24-25H,7-12H2,(H,26,29)/p+1/fC22H23FN5O4S/h24,26H/q+1

InChI_3D 1S/C22H22FN5O4S/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-32-11-12-33(30,31)28-9-7-24-8-10-28/h1-6,13,24-25H,7-12H2,(H,26,29)/p+1/b21-19-,27-20+

AuxInfo 1/1/N:1,2,3,4,6,5,17,18,19,20,21,22,7,12,8,9,10,11,13,14,15,16,32,26,24,25,23,27,28,29,30,31,33/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;s17;s18;;s21;w14;s10s15;s11s16;s17s18;s19s20;d16;;;s21s23;s12;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.2088,-7.5081,0;4.8587,-6.9721,0;2.8983,-6.5522,0;4.5482,-6.0162,0;2.6426,-2.9578,0;2.9515,-3.9088,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.1906,-7.7228,0;3.5695,-5.811,0;4.569,-1.2635,0;2.3094,-5.1689,0;4.2116,-4.5509,0;2.3336,-2.0067,0;5.2057,3.9457,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.7135,-7.5768,0;3.1894,-8.0078,0;5.1681,-7.365,0;5.2998,-6.7366,0;2.5912,-6.1576,0;2.4566,-6.7865,0;5.0433,-5.9462,0;4.5647,-5.5165,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.476,-4.0633,0;3.4271,-3.7543,0;2.8483,1.7924,0;6.24,-.2948,0;4.0024,-8.186,0;4.6151,-7.987,0;

Duplicates CHEMBL5191315_m2_p7_t0;CHEMBL5222441_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.sdf

Formula	C₂₂H₂₃FN₅O₄S
MW	472.51
InChIKey	OCTFYJFDIOUEOF-IQSWZEKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.408
PSA	125.09
MR	136.384
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.43782
PM7_Total_Energy_ev	-5757.98284
PM7_Electronic_Energy_ev	-50421.03294
PM7_Dipole_Debye	25.55891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	427.49
PM7_COSMO_Volue_cubic_ang	517.86
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	6.137
PM7_Global_Hardness_ev	3.0685
PM7_Global_Softness_ev	0.32589212970506765
PM7_Chemical_Potential_ev	-7.1905
PM7_Electronigativity_ev	7.1905
PM7_Back_Donation_Energy_ev	-0.767125
PM7_Electrophilicity_ev	8.42484768616588
OPENEYE_Name	(3~{Z})-5-fluoro-3-[(3~{E})-3-(2-piperazin-4-ium-1-ylsulfonylethoxyimino)indolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CC[NH2+]CC3)C(=C4c5cc(ccc5NC4=O)F)N2
Canonical_SMILES	Fc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCCS(=O)(=O)N1CC[NH2+]CC1)cccc3)/C(=O)N2
InChI	1/C22H22FN5O4S/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-32-11-12-33(30,31)28-9-7-24-8-10-28/h1-6,13,24-25H,7-12H2,(H,26,29)/p+1/fC22H23FN5O4S/h24,26H/q+1
InChI_3D	1S/C22H22FN5O4S/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-32-11-12-33(30,31)28-9-7-24-8-10-28/h1-6,13,24-25H,7-12H2,(H,26,29)/p+1/b21-19-,27-20+
AuxInfo	1/1/N:1,2,3,4,6,5,17,18,19,20,21,22,7,12,8,9,10,11,13,14,15,16,32,26,24,25,23,27,28,29,30,31,33/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;s17;s18;;s21;w14;s10s15;s11s16;s17s18;s19s20;d16;;;s21s23;s12;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;3.2088,-7.5081,0;4.8587,-6.9721,0;2.8983,-6.5522,0;4.5482,-6.0162,0;2.6426,-2.9578,0;2.9515,-3.9088,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;4.1906,-7.7228,0;3.5695,-5.811,0;4.569,-1.2635,0;2.3094,-5.1689,0;4.2116,-4.5509,0;2.3336,-2.0067,0;5.2057,3.9457,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.7135,-7.5768,0;3.1894,-8.0078,0;5.1681,-7.365,0;5.2998,-6.7366,0;2.5912,-6.1576,0;2.4566,-6.7865,0;5.0433,-5.9462,0;4.5647,-5.5165,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.476,-4.0633,0;3.4271,-3.7543,0;2.8483,1.7924,0;6.24,-.2948,0;4.0024,-8.186,0;4.6151,-7.987,0;
Duplicates	CHEMBL5191315_m2_p7_t0;CHEMBL5222441_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p7_t0.sdf