CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191315_m2_p0_t1 (2533620)

Formula C₂₂H₂₃FN₅O₄S

MW 472.51

InChIKey MSGJXEHCWDLGGH-WPBQBVKBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.1

PSA 132.34

MR 135.106

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.77277

PM7_Total_Energy_ev -5756.89028

PM7_Electronic_Energy_ev -52107.88876

PM7_Dipole_Debye 16.31913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 409.24

PM7_COSMO_Volue_cubic_ang 519.81

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -7.419

PM7_Electronigativity_ev 7.419

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 7.648910644802668

OPENEYE_Name 5-fluoro-3-[(3~{E})-3-(2-piperazin-4-ium-1-ylsulfonylethoxyimino)indol-2-yl]-1~{H}-indol-2-ol

SMILES c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CC[NH2+]CC3)C(=N2)c4c5cc(ccc5[nH]c4O)F

Canonical_SMILES Fc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(/C/1=NOCCS(=O)(=O)N1CC[NH2+]CC1)cccc2

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/h1-6,13,24,26,29H,7-12H2/p+1/fC22H23FN5O4S/h24H/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/h1-6,13,24,26,29H,7-12H2/p+1/b27-20+

AuxInfo 1/1/N:1,2,3,4,6,5,19,20,17,18,21,22,7,13,9,8,11,12,10,16,15,14,32,27,23,25,24,26,30,28,29,31,33/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;s17;s18;;s21;s11d15;w16;s12s14;s17s18;s19s20;;;s14;s21s24;s13;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s30;/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;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;2.8983,-6.5522,0;4.5482,-6.0162,0;3.2088,-7.5081,0;4.8587,-6.9721,0;2.6426,-2.9578,0;2.9515,-3.9088,0;2.6938,1.3169,0;3.0028,-1.2636,0;5.8355,-.001,0;3.5695,-5.811,0;4.1906,-7.7228,0;2.3094,-5.1689,0;4.2116,-4.5509,0;4.569,-1.2635,0;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;2.5912,-6.1576,0;2.4566,-6.7865,0;5.0433,-5.9462,0;4.5647,-5.5165,0;2.7135,-7.5768,0;3.1894,-8.0078,0;5.1681,-7.365,0;5.2998,-6.7366,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.476,-4.0633,0;3.4271,-3.7543,0;6.24,-.2948,0;4.0024,-8.186,0;4.6151,-7.987,0;4.08,-1.3675,0;

Duplicates CHEMBL5191315_m2_p0_t1;CHEMBL5191315_m2_p7_t1;CHEMBL5222441_p0_t1;CHEMBL5222441_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.sdf

Formula	C₂₂H₂₃FN₅O₄S
MW	472.51
InChIKey	MSGJXEHCWDLGGH-WPBQBVKBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.1
PSA	132.34
MR	135.106
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.77277
PM7_Total_Energy_ev	-5756.89028
PM7_Electronic_Energy_ev	-52107.88876
PM7_Dipole_Debye	16.31913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	409.24
PM7_COSMO_Volue_cubic_ang	519.81
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-7.419
PM7_Electronigativity_ev	7.419
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	7.648910644802668
OPENEYE_Name	5-fluoro-3-[(3~{E})-3-(2-piperazin-4-ium-1-ylsulfonylethoxyimino)indol-2-yl]-1~{H}-indol-2-ol
SMILES	c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CC[NH2+]CC3)C(=N2)c4c5cc(ccc5[nH]c4O)F
Canonical_SMILES	Fc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(/C/1=NOCCS(=O)(=O)N1CC[NH2+]CC1)cccc2
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/h1-6,13,24,26,29H,7-12H2/p+1/fC22H23FN5O4S/h24H/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/h1-6,13,24,26,29H,7-12H2/p+1/b27-20+
AuxInfo	1/1/N:1,2,3,4,6,5,19,20,17,18,21,22,7,13,9,8,11,12,10,16,15,14,32,27,23,25,24,26,30,28,29,31,33/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;s17;s18;;s21;s11d15;w16;s12s14;s17s18;s19s20;;;s14;s21s24;s13;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s30;/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;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;2.8983,-6.5522,0;4.5482,-6.0162,0;3.2088,-7.5081,0;4.8587,-6.9721,0;2.6426,-2.9578,0;2.9515,-3.9088,0;2.6938,1.3169,0;3.0028,-1.2636,0;5.8355,-.001,0;3.5695,-5.811,0;4.1906,-7.7228,0;2.3094,-5.1689,0;4.2116,-4.5509,0;4.569,-1.2635,0;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;2.5912,-6.1576,0;2.4566,-6.7865,0;5.0433,-5.9462,0;4.5647,-5.5165,0;2.7135,-7.5768,0;3.1894,-8.0078,0;5.1681,-7.365,0;5.2998,-6.7366,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.476,-4.0633,0;3.4271,-3.7543,0;6.24,-.2948,0;4.0024,-8.186,0;4.6151,-7.987,0;4.08,-1.3675,0;
Duplicates	CHEMBL5191315_m2_p0_t1;CHEMBL5191315_m2_p7_t1;CHEMBL5222441_p0_t1;CHEMBL5222441_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t1.sdf