CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103041 (3153)

Formula C₂₃H₂₀FN₅O₃S

MW 465.5

InChIKey RZGZSCPRYBOBIB-VSKRPKRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 6.234

PSA 152.34

MR 125.711

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.48431

PM7_Total_Energy_ev -5552.27411

PM7_Electronic_Energy_ev -45371.5152

PM7_Dipole_Debye 6.21378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.05

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 441.73

PM7_COSMO_Volue_cubic_ang 513.93

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.05

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.5135762387538607

OPENEYE_Name (~{E})-3-(3-amino-1~{H}-indazol-5-yl)-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3ccc4c(c3)c(n[nH]4)N)C)F)S(=O)(=O)N

Canonical_SMILES O=C(/C(=C(c1ccc2c(c1)c(N)n[nH]2)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C23H20FN5O3S/c1-13(15-8-11-19-18(12-15)22(25)29-28-19)21(24)23(30)27-16-9-6-14(7-10-16)17-4-2-3-5-20(17)33(26,31)32/h2-12H,1H3,(H,27,30)(H3,25,28,29)(H2,26,31,32)/f/h27-28H,25-26H2

InChI_3D 1S/C23H20FN5O3S/c1-13(15-8-11-19-18(12-15)22(25)29-28-19)21(24)23(30)27-16-9-6-14(7-10-16)17-4-2-3-5-20(17)33(26,31)32/h2-12H,1H3,(H,27,30)(H3,25,28,29)(H2,26,31,32)/b21-13+

AuxInfo 1/1/N:23,1,2,3,10,4,5,6,8,9,7,11,20,13,15,17,14,12,16,18,21,19,22,32,26,27,28,25,24,29,30,31,33/E:(6,7)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;d4;s5;s2;;s11;s4d5;d3s13;s6d11;s7d12;s8d9;d10s14;s12;s15;w20;s21;s20;d19;s16s24;s19;;s17s22;d22;;;s21;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s25;s26;s26;s27;s27;s28;/rC:-9.0933,-4.2732,0;-9.963,-3.7795,0;-8.228,-3.7719,0;-6.7224,-.8896,0;-5.8528,-2.3909,0;0,1.0058,0;.868,1.5137,0;-5.8525,-.3858,0;-4.9829,-1.8871,0;-9.9674,-2.7743,0;.868,-.4979,0;1.736,-.0013,0;-6.7181,-1.8896,0;-8.2324,-2.7667,0;;1.736,1.0058,0;-4.9784,-.882,0;-9.1021,-2.2628,0;2.6938,-.3126,0;-1.5143,-.8771,0;-2.381,-.3783,0;-3.2464,-.8796,0;-1.5129,-1.8771,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-9.1108,-.2628,0;-4.1131,-.3808,0;-3.245,-1.8796,0;-10.1064,-1.2672,0;-8.1064,-1.2585,0;-2.3824,.6217,0;-9.1064,-1.2628,0;-9.0912,-4.7732,0;-10.3945,-4.032,0;-7.7943,-4.0207,0;-7.1561,-.6408,0;-5.8528,-2.8909,0;-.4337,1.2545,0;.868,2.0137,0;-5.8547,.1142,0;-4.5503,-2.1378,0;-10.4022,-2.5275,0;.8677,-.9979,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-9.5449,-.0147,0;-8.6789,-.011,0;-4.1138,.1192,0;

Duplicates CHEMBL103041

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.sdf

Formula	C₂₃H₂₀FN₅O₃S
MW	465.5
InChIKey	RZGZSCPRYBOBIB-VSKRPKRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	6.234
PSA	152.34
MR	125.711
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.48431
PM7_Total_Energy_ev	-5552.27411
PM7_Electronic_Energy_ev	-45371.5152
PM7_Dipole_Debye	6.21378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.05
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	441.73
PM7_COSMO_Volue_cubic_ang	513.93
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.05
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.5135762387538607
OPENEYE_Name	(~{E})-3-(3-amino-1~{H}-indazol-5-yl)-2-fluoro-~{N}-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(=C(c3ccc4c(c3)c(n[nH]4)N)C)F)S(=O)(=O)N
Canonical_SMILES	O=C(/C(=C(c1ccc2c(c1)c(N)n[nH]2)/C)/F)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C23H20FN5O3S/c1-13(15-8-11-19-18(12-15)22(25)29-28-19)21(24)23(30)27-16-9-6-14(7-10-16)17-4-2-3-5-20(17)33(26,31)32/h2-12H,1H3,(H,27,30)(H3,25,28,29)(H2,26,31,32)/f/h27-28H,25-26H2
InChI_3D	1S/C23H20FN5O3S/c1-13(15-8-11-19-18(12-15)22(25)29-28-19)21(24)23(30)27-16-9-6-14(7-10-16)17-4-2-3-5-20(17)33(26,31)32/h2-12H,1H3,(H,27,30)(H3,25,28,29)(H2,26,31,32)/b21-13+
AuxInfo	1/1/N:23,1,2,3,10,4,5,6,8,9,7,11,20,13,15,17,14,12,16,18,21,19,22,32,26,27,28,25,24,29,30,31,33/E:(6,7)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;d4;s5;s2;;s11;s4d5;d3s13;s6d11;s7d12;s8d9;d10s14;s12;s15;w20;s21;s20;d19;s16s24;s19;;s17s22;d22;;;s21;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s25;s26;s26;s27;s27;s28;/rC:-9.0933,-4.2732,0;-9.963,-3.7795,0;-8.228,-3.7719,0;-6.7224,-.8896,0;-5.8528,-2.3909,0;0,1.0058,0;.868,1.5137,0;-5.8525,-.3858,0;-4.9829,-1.8871,0;-9.9674,-2.7743,0;.868,-.4979,0;1.736,-.0013,0;-6.7181,-1.8896,0;-8.2324,-2.7667,0;;1.736,1.0058,0;-4.9784,-.882,0;-9.1021,-2.2628,0;2.6938,-.3126,0;-1.5143,-.8771,0;-2.381,-.3783,0;-3.2464,-.8796,0;-1.5129,-1.8771,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;-9.1108,-.2628,0;-4.1131,-.3808,0;-3.245,-1.8796,0;-10.1064,-1.2672,0;-8.1064,-1.2585,0;-2.3824,.6217,0;-9.1064,-1.2628,0;-9.0912,-4.7732,0;-10.3945,-4.032,0;-7.7943,-4.0207,0;-7.1561,-.6408,0;-5.8528,-2.8909,0;-.4337,1.2545,0;.868,2.0137,0;-5.8547,.1142,0;-4.5503,-2.1378,0;-10.4022,-2.5275,0;.8677,-.9979,0;-1.0129,-1.8764,0;-2.0129,-1.8778,0;-1.5122,-2.3771,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-9.5449,-.0147,0;-8.6789,-.011,0;-4.1138,.1192,0;
Duplicates	CHEMBL103041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103041.sdf