CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100088_p0 (89)

Formula C₁₈H₂₆FN₅O₂

MW 363.44

InChIKey IIYBTASRQQDVST-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.5948

PSA 62.51

MR 106.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.66339

PM7_Total_Energy_ev -4549.52882

PM7_Electronic_Energy_ev -35731.9287

PM7_Dipole_Debye 4.37571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 386.93

PM7_COSMO_Volue_cubic_ang 436.41

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.6472265605570753

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

SMILES c1cc(cc2c1n(c(=O)n2C(=O)NCCN3CCN(CC3)C)C(C)C)F

Canonical_SMILES CN1CCN(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)/f/h20H

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)

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:52nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5502,-7.0372,0;6.2001,-6.5012,0;4.2397,-6.0813,0;5.8896,-5.5453,0;3.9539,.953,0;2.0518,1.5711,0;5.8379,-8.1936,0;4.5988,-4.3796,0;4.2899,-3.4285,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.5289,-7.2425,0;4.9078,-5.3306,0;3.9809,-2.4774,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.5337,-7.537,0;4.0551,-7.1073,0;6.6418,-6.2669,0;6.5072,-6.8958,0;3.7986,-6.3169,0;3.9303,-5.6885,0;5.909,-5.0457,0;6.3849,-5.4767,0;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;6.3134,-8.0391,0;5.3623,-8.348,0;5.9924,-8.6691,0;5.0744,-4.2251,0;4.1233,-4.5341,0;3.8143,-3.583,0;4.7654,-3.274,0;3.1574,1.7376,0;4.3155,-2.1059,0;

Duplicates CHEMBL100088_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.sdf

Formula	C₁₈H₂₆FN₅O₂
MW	363.44
InChIKey	IIYBTASRQQDVST-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.5948
PSA	62.51
MR	106.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.66339
PM7_Total_Energy_ev	-4549.52882
PM7_Electronic_Energy_ev	-35731.9287
PM7_Dipole_Debye	4.37571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	386.93
PM7_COSMO_Volue_cubic_ang	436.41
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.6472265605570753
OPENEYE_Name	6-fluoro-3-isopropyl-~{N}-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide
SMILES	c1cc(cc2c1n(c(=O)n2C(=O)NCCN3CCN(CC3)C)C(C)C)F
Canonical_SMILES	CN1CCN(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)/f/h20H
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)
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:52nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5502,-7.0372,0;6.2001,-6.5012,0;4.2397,-6.0813,0;5.8896,-5.5453,0;3.9539,.953,0;2.0518,1.5711,0;5.8379,-8.1936,0;4.5988,-4.3796,0;4.2899,-3.4285,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;5.5289,-7.2425,0;4.9078,-5.3306,0;3.9809,-2.4774,0;4.2858,-.5035,0;2.3336,-3.0126,0;-.8653,-1.507,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.5337,-7.537,0;4.0551,-7.1073,0;6.6418,-6.2669,0;6.5072,-6.8958,0;3.7986,-6.3169,0;3.9303,-5.6885,0;5.909,-5.0457,0;6.3849,-5.4767,0;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;6.3134,-8.0391,0;5.3623,-8.348,0;5.9924,-8.6691,0;5.0744,-4.2251,0;4.1233,-4.5341,0;3.8143,-3.583,0;4.7654,-3.274,0;3.1574,1.7376,0;4.3155,-2.1059,0;
Duplicates	CHEMBL100088_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100088_p0.sdf