CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188636_t0 (2530627)

Formula C₂₂H₁₉FN₆O₃

MW 434.43

InChIKey LVLHEASRGLGPCD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.4637

PSA 99.66

MR 122.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.35124

PM7_Total_Energy_ev -5421.06557

PM7_Electronic_Energy_ev -41812.34032

PM7_Dipole_Debye 3.99226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.053

PM7_LUMO_Energy_ev -2.205

PM7_COSMO_Area_square_ang 428.95

PM7_COSMO_Volue_cubic_ang 479.06

PM7_Electron_Affinity_ev 2.205

PM7_Ionization_Energy_ev 8.053

PM7_Energy_Gap_ev 5.848

PM7_Global_Hardness_ev 2.924

PM7_Global_Softness_ev 0.34199726402188785

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -0.731

PM7_Electrophilicity_ev 4.498399623803009

OPENEYE_Name ~{N}-[3-fluoro-4-[4-(2-pyridyl)piperazin-1-yl]phenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

SMILES c1ccnc(c1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccc5c(c4)[n+](on5)[O-]

Canonical_SMILES Fc1cc(ccc1N1CCN(CC1)c1ccccn1)NC(=O)c1ccc2c(c1)n(O)on2

InChI 1/C22H19FN6O3/c23-17-14-16(25-22(30)15-4-6-18-20(13-15)29(31)32-26-18)5-7-19(17)27-9-11-28(12-10-27)21-3-1-2-8-24-21/h1-8,13-14H,9-12H2,(H,25,30)/f/h25H

InChI_3D 1S/C22H20FN6O3/c23-17-14-16(25-22(30)15-4-6-18-20(13-15)29(31)32-26-18)5-7-19(17)27-9-11-28(12-10-27)21-3-1-2-8-24-21/h1-8,13-14,31H,9-12H2,(H,25,30)

AuxInfo 1/1/N:1,2,7,3,6,4,5,10,19,20,21,22,8,9,11,15,16,12,14,13,17,18,32,23,28,24,26,27,25,30,29,31/E:(9,10)(11,12)/F:m/E:m/CRV:29.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3d8;s4;s8s12;s5;s6d9;s9d14;d7;s11;;;s19;s20;d10s17;d12;d13;s14s19s20;s17s21s22;s15s18;s25;d18;s24s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:-9.5614,4.4576,0;-9.5746,5.4576,0;;.868,-.4979,0;-4.3345,1.4907,0;-3.4648,.997,0;-8.6917,3.964,0;.868,1.5137,0;-2.6039,2.5034,0;-8.7093,5.9691,0;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;-7.8264,4.4755,0;-.8675,1.5033,0;-6.0695,2.4808,0;-5.2131,3.9895,0;-6.9436,2.977,0;-6.0872,4.4857,0;-7.8308,5.4806,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.2085,2.9895,0;-6.9567,3.9819,0;-1.732,1.0008,0;3.0028,2.2678,0;-.8704,2.5033,0;3.2858,.5022,0;-3.478,4.0073,0;-9.9918,4.2032,0;-10.0105,5.7025,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7661,1.2382,0;-3.4627,.497,0;-8.6873,3.464,0;.868,2.0137,0;-2.1712,2.754,0;-8.7159,6.469,0;-5.7446,2.1007,0;-6.3877,2.0952,0;-5.0451,4.4604,0;-4.7202,3.9054,0;-7.1102,2.5056,0;-7.4369,3.0583,0;-6.4099,4.8676,0;-5.7679,4.8704,0;-1.7306,.5008,0;

Duplicates CHEMBL5188636_t0;CHEMBL5188636_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.sdf

Formula	C₂₂H₁₉FN₆O₃
MW	434.43
InChIKey	LVLHEASRGLGPCD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.4637
PSA	99.66
MR	122.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.35124
PM7_Total_Energy_ev	-5421.06557
PM7_Electronic_Energy_ev	-41812.34032
PM7_Dipole_Debye	3.99226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.053
PM7_LUMO_Energy_ev	-2.205
PM7_COSMO_Area_square_ang	428.95
PM7_COSMO_Volue_cubic_ang	479.06
PM7_Electron_Affinity_ev	2.205
PM7_Ionization_Energy_ev	8.053
PM7_Energy_Gap_ev	5.848
PM7_Global_Hardness_ev	2.924
PM7_Global_Softness_ev	0.34199726402188785
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-0.731
PM7_Electrophilicity_ev	4.498399623803009
OPENEYE_Name	~{N}-[3-fluoro-4-[4-(2-pyridyl)piperazin-1-yl]phenyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILES	c1ccnc(c1)N2CCN(CC2)c3ccc(cc3F)NC(=O)c4ccc5c(c4)[n+](on5)[O-]
Canonical_SMILES	Fc1cc(ccc1N1CCN(CC1)c1ccccn1)NC(=O)c1ccc2c(c1)n(O)on2
InChI	1/C22H19FN6O3/c23-17-14-16(25-22(30)15-4-6-18-20(13-15)29(31)32-26-18)5-7-19(17)27-9-11-28(12-10-27)21-3-1-2-8-24-21/h1-8,13-14H,9-12H2,(H,25,30)/f/h25H
InChI_3D	1S/C22H20FN6O3/c23-17-14-16(25-22(30)15-4-6-18-20(13-15)29(31)32-26-18)5-7-19(17)27-9-11-28(12-10-27)21-3-1-2-8-24-21/h1-8,13-14,31H,9-12H2,(H,25,30)
AuxInfo	1/1/N:1,2,7,3,6,4,5,10,19,20,21,22,8,9,11,15,16,12,14,13,17,18,32,23,28,24,26,27,25,30,29,31/E:(9,10)(11,12)/F:m/E:m/CRV:29.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3d8;s4;s8s12;s5;s6d9;s9d14;d7;s11;;;s19;s20;d10s17;d12;d13;s14s19s20;s17s21s22;s15s18;s25;d18;s24s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:-9.5614,4.4576,0;-9.5746,5.4576,0;;.868,-.4979,0;-4.3345,1.4907,0;-3.4648,.997,0;-8.6917,3.964,0;.868,1.5137,0;-2.6039,2.5034,0;-8.7093,5.9691,0;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;-7.8264,4.4755,0;-.8675,1.5033,0;-6.0695,2.4808,0;-5.2131,3.9895,0;-6.9436,2.977,0;-6.0872,4.4857,0;-7.8308,5.4806,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.2085,2.9895,0;-6.9567,3.9819,0;-1.732,1.0008,0;3.0028,2.2678,0;-.8704,2.5033,0;3.2858,.5022,0;-3.478,4.0073,0;-9.9918,4.2032,0;-10.0105,5.7025,0;-.4327,-.2506,0;.8677,-.9979,0;-4.7661,1.2382,0;-3.4627,.497,0;-8.6873,3.464,0;.868,2.0137,0;-2.1712,2.754,0;-8.7159,6.469,0;-5.7446,2.1007,0;-6.3877,2.0952,0;-5.0451,4.4604,0;-4.7202,3.9054,0;-7.1102,2.5056,0;-7.4369,3.0583,0;-6.4099,4.8676,0;-5.7679,4.8704,0;-1.7306,.5008,0;
Duplicates	CHEMBL5188636_t0;CHEMBL5188636_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188636_t0.sdf