CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198562_t0 (2541484)

Formula C₁₇H₁₅FN₄O₃S

MW 374.39

InChIKey HRVVMVSFJGXWNV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.2303

PSA 108.83

MR 100.354

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.95303

PM7_Total_Energy_ev -4558.12095

PM7_Electronic_Energy_ev -32027.74082

PM7_Dipole_Debye 3.10646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -2.256

PM7_COSMO_Area_square_ang 362

PM7_COSMO_Volue_cubic_ang 403.7

PM7_Electron_Affinity_ev 2.256

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 6.084

PM7_Global_Hardness_ev 3.042

PM7_Global_Softness_ev 0.32873109796186717

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -0.7605

PM7_Electrophilicity_ev 4.613544378698225

OPENEYE_Name ~{N}-(3-fluoro-4-thiomorpholino-phenyl)-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

SMILES c1cc2c(cc1C(=O)Nc3ccc(c(c3)F)N4CCSCC4)[n+](on2)[O-]

Canonical_SMILES O=C(c1ccc2c(c1)n(O)on2)Nc1ccc(c(c1)F)N1CCSCC1

InChI 1/C17H15FN4O3S/c18-13-10-12(2-4-15(13)21-5-7-26-8-6-21)19-17(23)11-1-3-14-16(9-11)22(24)25-20-14/h1-4,9-10H,5-8H2,(H,19,23)/f/h19H

InChI_3D 1S/C17H16FN4O3S/c18-13-10-12(2-4-15(13)21-5-7-26-8-6-21)19-17(23)11-1-3-14-16(9-11)22(24)25-20-14/h1-4,9-10,24H,5-8H2,(H,19,23)

AuxInfo 1/1/N:1,4,2,3,14,15,16,17,5,6,7,11,12,8,10,9,13,25,21,18,20,19,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/CRV:22.5/rA:41nCCCCCCCCCCCCCCCCCNN+NNO-OOFSHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5s8;s3;s4d6;s6d10;s7;;;s14;s15;d8;d9;s10s14s15;s11s13;s19;d13;s18s19;s12;s16s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;.868,-.4979,0;-4.3345,1.4907,0;-3.4648,.997,0;.868,1.5137,0;-2.6039,2.5034,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.3389,2.4959,0;-2.5995,1.4982,0;-3.4736,3.0073,0;-.8675,1.5033,0;-6.0694,2.4807,0;-5.213,3.9895,0;-6.9436,2.9769,0;-6.0871,4.4858,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.2085,2.9895,0;-1.732,1.0008,0;3.0028,2.2678,0;-.8704,2.5033,0;3.2858,.5022,0;-3.478,4.0073,0;-6.9569,3.982,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7661,1.2382,0;-3.4627,.497,0;.868,2.0137,0;-2.1712,2.754,0;-5.7445,2.1006,0;-6.3877,2.095,0;-5.0449,4.4605,0;-4.7201,3.9054,0;-7.1103,2.5055,0;-7.437,3.0582,0;-6.4098,4.8677,0;-5.7678,4.8705,0;-1.7306,.5008,0;

Duplicates CHEMBL5198562_t0;CHEMBL5198562_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.sdf

Formula	C₁₇H₁₅FN₄O₃S
MW	374.39
InChIKey	HRVVMVSFJGXWNV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.2303
PSA	108.83
MR	100.354
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.95303
PM7_Total_Energy_ev	-4558.12095
PM7_Electronic_Energy_ev	-32027.74082
PM7_Dipole_Debye	3.10646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-2.256
PM7_COSMO_Area_square_ang	362
PM7_COSMO_Volue_cubic_ang	403.7
PM7_Electron_Affinity_ev	2.256
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	6.084
PM7_Global_Hardness_ev	3.042
PM7_Global_Softness_ev	0.32873109796186717
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-0.7605
PM7_Electrophilicity_ev	4.613544378698225
OPENEYE_Name	~{N}-(3-fluoro-4-thiomorpholino-phenyl)-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILES	c1cc2c(cc1C(=O)Nc3ccc(c(c3)F)N4CCSCC4)[n+](on2)[O-]
Canonical_SMILES	O=C(c1ccc2c(c1)n(O)on2)Nc1ccc(c(c1)F)N1CCSCC1
InChI	1/C17H15FN4O3S/c18-13-10-12(2-4-15(13)21-5-7-26-8-6-21)19-17(23)11-1-3-14-16(9-11)22(24)25-20-14/h1-4,9-10H,5-8H2,(H,19,23)/f/h19H
InChI_3D	1S/C17H16FN4O3S/c18-13-10-12(2-4-15(13)21-5-7-26-8-6-21)19-17(23)11-1-3-14-16(9-11)22(24)25-20-14/h1-4,9-10,24H,5-8H2,(H,19,23)
AuxInfo	1/1/N:1,4,2,3,14,15,16,17,5,6,7,11,12,8,10,9,13,25,21,18,20,19,23,22,24,26/E:(5,6)(7,8)/F:m/E:m/CRV:22.5/rA:41nCCCCCCCCCCCCCCCCCNN+NNO-OOFSHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5s8;s3;s4d6;s6d10;s7;;;s14;s15;d8;d9;s10s14s15;s11s13;s19;d13;s18s19;s12;s16s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;.868,-.4979,0;-4.3345,1.4907,0;-3.4648,.997,0;.868,1.5137,0;-2.6039,2.5034,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-4.3389,2.4959,0;-2.5995,1.4982,0;-3.4736,3.0073,0;-.8675,1.5033,0;-6.0694,2.4807,0;-5.213,3.9895,0;-6.9436,2.9769,0;-6.0871,4.4858,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.2085,2.9895,0;-1.732,1.0008,0;3.0028,2.2678,0;-.8704,2.5033,0;3.2858,.5022,0;-3.478,4.0073,0;-6.9569,3.982,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7661,1.2382,0;-3.4627,.497,0;.868,2.0137,0;-2.1712,2.754,0;-5.7445,2.1006,0;-6.3877,2.095,0;-5.0449,4.4605,0;-4.7201,3.9054,0;-7.1103,2.5055,0;-7.437,3.0582,0;-6.4098,4.8677,0;-5.7678,4.8705,0;-1.7306,.5008,0;
Duplicates	CHEMBL5198562_t0;CHEMBL5198562_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198562_t0.sdf