CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100088_p7 (90)

Formula C₁₈H₂₇FN₅O₂

MW 364.44

InChIKey IIYBTASRQQDVST-GXNONJAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.809

PSA 63.71

MR 107.804

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.49042

PM7_Total_Energy_ev -4556.92031

PM7_Electronic_Energy_ev -36795.24695

PM7_Dipole_Debye 15.04983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.216

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 383.3

PM7_COSMO_Volue_cubic_ang 437.18

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 11.216

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -7.39

PM7_Electronigativity_ev 7.39

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 7.136970726607423

OPENEYE_Name 6-fluoro-3-isopropyl-~{N}-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide

SMILES c1cc(cc2c1n(c(=O)n2C(=O)NCC[NH+]3CCN(CC3)C)C(C)C)F

Canonical_SMILES CN1CC[NH+](CC1)CCNC(=O)n1c(=O)n(c2c1cc(F)cc2)C(C)C

InChI 1/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1/fC18H27FN5O2/h20,22H/q+1

InChI_3D 1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1

AuxInfo 1/1/N:13,14,15,2,1,17,16,9,10,11,12,3,18,6,4,5,8,7,26,23,21,22,20,19,25,24/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9;s10;;;;;s16;s13s14;s5s7s8;s4s7s18;s9s10s15;s11s12s16;s8s17;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.0028,-2.2695,0;5.2348,-6.6418,0;4.3182,-8.1147,0;4.3814,-6.1108,0;3.4649,-7.5837,0;3.9539,.953,0;2.0518,1.5711,0;6.048,-8.1695,0;2.9515,-4.9147,0;2.6426,-3.9637,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.199,-7.6411,0;3.4922,-6.5791,0;2.3336,-3.0126,0;4.2858,-.5035,0;3.9809,-2.4774,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7239,-6.7457,0;5.4216,-6.178,0;3.9847,-8.4872,0;4.6275,-8.5076,0;4.716,-5.7392,0;4.0744,-5.7162,0;2.9752,-7.4825,0;3.2793,-8.048,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;5.7839,-8.594,0;6.3122,-7.7449,0;6.4726,-8.4336,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.1181,-3.8092,0;2.167,-4.1181,0;3.1574,1.7376,0;1.8445,-2.9086,0;2.9974,-6.6506,0;

Duplicates CHEMBL100088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.sdf

Formula	C₁₈H₂₇FN₅O₂
MW	364.44
InChIKey	IIYBTASRQQDVST-GXNONJAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.809
PSA	63.71
MR	107.804
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.49042
PM7_Total_Energy_ev	-4556.92031
PM7_Electronic_Energy_ev	-36795.24695
PM7_Dipole_Debye	15.04983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.216
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	383.3
PM7_COSMO_Volue_cubic_ang	437.18
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	11.216
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-7.39
PM7_Electronigativity_ev	7.39
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	7.136970726607423
OPENEYE_Name	6-fluoro-3-isopropyl-~{N}-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide
SMILES	c1cc(cc2c1n(c(=O)n2C(=O)NCC[NH+]3CCN(CC3)C)C(C)C)F
Canonical_SMILES	CN1CC[NH+](CC1)CCNC(=O)n1c(=O)n(c2c1cc(F)cc2)C(C)C
InChI	1/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1/fC18H27FN5O2/h20,22H/q+1
InChI_3D	1S/C18H26FN5O2/c1-13(2)23-15-5-4-14(19)12-16(15)24(18(23)26)17(25)20-6-7-22-10-8-21(3)9-11-22/h4-5,12-13H,6-11H2,1-3H3,(H,20,25)/p+1
AuxInfo	1/1/N:13,14,15,2,1,17,16,9,10,11,12,3,18,6,4,5,8,7,26,23,21,22,20,19,25,24/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9;s10;;;;;s16;s13s14;s5s7s8;s4s7s18;s9s10s15;s11s12s16;s8s17;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;3.2858,-.5036,0;3.0028,-2.2695,0;5.2348,-6.6418,0;4.3182,-8.1147,0;4.3814,-6.1108,0;3.4649,-7.5837,0;3.9539,.953,0;2.0518,1.5711,0;6.048,-8.1695,0;2.9515,-4.9147,0;2.6426,-3.9637,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.199,-7.6411,0;3.4922,-6.5791,0;2.3336,-3.0126,0;4.2858,-.5035,0;3.9809,-2.4774,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.7239,-6.7457,0;5.4216,-6.178,0;3.9847,-8.4872,0;4.6275,-8.5076,0;4.716,-5.7392,0;4.0744,-5.7162,0;2.9752,-7.4825,0;3.2793,-8.048,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;5.7839,-8.594,0;6.3122,-7.7449,0;6.4726,-8.4336,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.1181,-3.8092,0;2.167,-4.1181,0;3.1574,1.7376,0;1.8445,-2.9086,0;2.9974,-6.6506,0;
Duplicates	CHEMBL100088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p7.sdf