CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191315_m2_p0_t0 (2533619)

Formula C₂₂H₂₂FN₅O₄S

MW 471.51

InChIKey OCTFYJFDIOUEOF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.1938

PSA 120.51

MR 135.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.2886

PM7_Total_Energy_ev -5751.06815

PM7_Electronic_Energy_ev -49882.93744

PM7_Dipole_Debye 2.77412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 430.12

PM7_COSMO_Volue_cubic_ang 513.94

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.042

PM7_Global_Hardness_ev 3.521

PM7_Global_Softness_ev 0.28401022436807727

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.88025

PM7_Electrophilicity_ev 3.5614973019028686

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

SMILES c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CCNCC3)C(=C4c5cc(ccc5NC4=O)F)N2

Canonical_SMILES Fc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCCS(=O)(=O)N1CCNCC1)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)/f/h26H

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)/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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8618,-6.9816,0;3.2119,-7.5176,0;4.5512,-6.0256,0;2.9013,-6.5616,0;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;5.1689,-7.3761,0;5.3035,-6.7473,0;2.7168,-7.5876,0;3.1953,-8.0173,0;5.0465,-5.957,0;4.5706,-5.526,0;2.592,-6.1688,0;2.4603,-6.7972,0;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;4.3451,-8.1983,0;

Duplicates CHEMBL5191315_m2_p0_t0;CHEMBL5222441_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.sdf

Formula	C₂₂H₂₂FN₅O₄S
MW	471.51
InChIKey	OCTFYJFDIOUEOF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.1938
PSA	120.51
MR	135.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.2886
PM7_Total_Energy_ev	-5751.06815
PM7_Electronic_Energy_ev	-49882.93744
PM7_Dipole_Debye	2.77412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	430.12
PM7_COSMO_Volue_cubic_ang	513.94
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.042
PM7_Global_Hardness_ev	3.521
PM7_Global_Softness_ev	0.28401022436807727
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.88025
PM7_Electrophilicity_ev	3.5614973019028686
OPENEYE_Name	(3~{Z})-5-fluoro-3-[(3~{E})-3-(2-piperazin-1-ylsulfonylethoxyimino)indolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=NOCCS(=O)(=O)N3CCNCC3)C(=C4c5cc(ccc5NC4=O)F)N2
Canonical_SMILES	Fc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCCS(=O)(=O)N1CCNCC1)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)/f/h26H
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)/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:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8618,-6.9816,0;3.2119,-7.5176,0;4.5512,-6.0256,0;2.9013,-6.5616,0;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;5.1689,-7.3761,0;5.3035,-6.7473,0;2.7168,-7.5876,0;3.1953,-8.0173,0;5.0465,-5.957,0;4.5706,-5.526,0;2.592,-6.1688,0;2.4603,-6.7972,0;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;4.3451,-8.1983,0;
Duplicates	CHEMBL5191315_m2_p0_t0;CHEMBL5222441_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191315_m2_p0_t0.sdf