CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198832_s0_p7 (2541771)

Formula C₂₄H₂₃FN₆O

MW 430.49

InChIKey JBXPQPTXZGGPIV-NBVTYHEPNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP -0.16972

PSA 112.51

MR 127.218

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 513.41226

PM7_Total_Energy_ev -5087.5873

PM7_Electronic_Energy_ev -45598.81847

PM7_Dipole_Debye 16.59932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.978

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 404.19

PM7_COSMO_Volue_cubic_ang 496.84

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev -4.232

PM7_Energy_Gap_ev 4.232

PM7_Global_Hardness_ev 2.116

PM7_Global_Softness_ev 0.4725897920604915

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.529

PM7_Electrophilicity_ev 5.1037940099243855

OPENEYE_Name [(3~{S})-1-[3-(3-cyanophenyl)-5-(4-fluorobenzimidazol-2-ylium-2-yl)-4-pyridyl]-3-(hydroxymethyl)pyrrolidin-3-yl]ammonium

SMILES C(#N)c1cccc(c1)c2cncc(c2N3CCC(C3)(CO)[NH3+])[C+]4N=c5c(cccc5=N4)F

Canonical_SMILES N#Cc1cccc(c1)c1cncc(c1N1CC[C@@](C1)([NH3+])CO)[C@H]1N=c2c(=N1)cccc2F

InChI 1/C24H20FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,32H,7-8,13-14,27H2/q+1/p+1/fC24H21FN6O/h27H/q+2

InChI_3D 1S/C24H21FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,23,32H,7-8,13-14,27H2/p+1/t23-,24+/m1/s1

AuxInfo 1/1/N:2,13,3,4,15,14,20,21,5,1,6,7,22,24,8,9,10,11,16,18,17,12,19,23,32,25,30,26,29,27,28,31/F:m/CRV:23+1/rA:53cCCCCCCCCCCCCCCCCCCC+CCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6s9;s7;s10d11;;d13;s13;d15;s16;s14s17;s11;;s20;;s20s22;s23;t1;s6d7;d17s19;s12s21s22;d18s19;s23;s24;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s20;s20;s21;s21;s22;s22;s24;s24;s30;s30;s31;s30;/rC:6.1563,4.4936,0;8.1627,2.7653,0;7.6576,3.6284,0;7.6627,1.8933,0;6.1575,2.7563,0;6.291,-.5035,0;4.7897,-1.3733,0;6.6576,3.6283,0;6.6576,1.8844,0;5.787,.3662,0;4.2858,-.5035,0;4.787,.3618,0;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;3.5722,3.4624,0;4.3135,2.7913,0;2.9107,1.9815,0;2.7048,2.9616,0;1.9944,4.5609,0;5.655,5.3589,0;5.7948,-1.3777,0;2.6938,-1.3184,0;3.9097,1.876,0;2.6938,.311,0;1.0396,2.4236,0;1.5884,5.4748,0;.8674,-2.5037,0;8.6627,2.7675,0;7.9063,4.0621,0;7.9152,1.4617,0;5.6575,2.7563,0;6.791,-.5013,0;4.5391,-1.806,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.2786,3.8671,0;3.9443,3.7963,0;4.6076,3.1957,0;4.7469,2.5419,0;2.9102,1.4815,0;2.4133,1.9301,0;2.4513,4.7639,0;1.5374,4.3579,0;1.1933,1.9478,0;.8859,2.8994,0;1.8826,5.8791,0;.5638,2.2698,0;

Duplicates CHEMBL5198832_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.sdf

Formula	C₂₄H₂₃FN₆O
MW	430.49
InChIKey	JBXPQPTXZGGPIV-NBVTYHEPNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	-0.16972
PSA	112.51
MR	127.218
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	513.41226
PM7_Total_Energy_ev	-5087.5873
PM7_Electronic_Energy_ev	-45598.81847
PM7_Dipole_Debye	16.59932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.978
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	404.19
PM7_COSMO_Volue_cubic_ang	496.84
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	-4.232
PM7_Energy_Gap_ev	4.232
PM7_Global_Hardness_ev	2.116
PM7_Global_Softness_ev	0.4725897920604915
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.529
PM7_Electrophilicity_ev	5.1037940099243855
OPENEYE_Name	[(3~{S})-1-[3-(3-cyanophenyl)-5-(4-fluorobenzimidazol-2-ylium-2-yl)-4-pyridyl]-3-(hydroxymethyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1cccc(c1)c2cncc(c2N3CCC(C3)(CO)[NH3+])[C+]4N=c5c(cccc5=N4)F
Canonical_SMILES	N#Cc1cccc(c1)c1cncc(c1N1CC[C@@](C1)([NH3+])CO)[C@H]1N=c2c(=N1)cccc2F
InChI	1/C24H20FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,32H,7-8,13-14,27H2/q+1/p+1/fC24H21FN6O/h27H/q+2
InChI_3D	1S/C24H21FN6O/c25-19-5-2-6-20-21(19)30-23(29-20)18-12-28-11-17(16-4-1-3-15(9-16)10-26)22(18)31-8-7-24(27,13-31)14-32/h1-6,9,11-12,23,32H,7-8,13-14,27H2/p+1/t23-,24+/m1/s1
AuxInfo	1/1/N:2,13,3,4,15,14,20,21,5,1,6,7,22,24,8,9,10,11,16,18,17,12,19,23,32,25,30,26,29,27,28,31/F:m/CRV:23+1/rA:53cCCCCCCCCCCCCCCCCCCC+CCCCCNNNNNN+OFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d4s5;d6s9;s7;s10d11;;d13;s13;d15;s16;s14s17;s11;;s20;;s20s22;s23;t1;s6d7;d17s19;s12s21s22;d18s19;s23;s24;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s20;s20;s21;s21;s22;s22;s24;s24;s30;s30;s31;s30;/rC:6.1563,4.4936,0;8.1627,2.7653,0;7.6576,3.6284,0;7.6627,1.8933,0;6.1575,2.7563,0;6.291,-.5035,0;4.7897,-1.3733,0;6.6576,3.6283,0;6.6576,1.8844,0;5.787,.3662,0;4.2858,-.5035,0;4.787,.3618,0;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;3.5722,3.4624,0;4.3135,2.7913,0;2.9107,1.9815,0;2.7048,2.9616,0;1.9944,4.5609,0;5.655,5.3589,0;5.7948,-1.3777,0;2.6938,-1.3184,0;3.9097,1.876,0;2.6938,.311,0;1.0396,2.4236,0;1.5884,5.4748,0;.8674,-2.5037,0;8.6627,2.7675,0;7.9063,4.0621,0;7.9152,1.4617,0;5.6575,2.7563,0;6.791,-.5013,0;4.5391,-1.806,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.2786,3.8671,0;3.9443,3.7963,0;4.6076,3.1957,0;4.7469,2.5419,0;2.9102,1.4815,0;2.4133,1.9301,0;2.4513,4.7639,0;1.5374,4.3579,0;1.1933,1.9478,0;.8859,2.8994,0;1.8826,5.8791,0;.5638,2.2698,0;
Duplicates	CHEMBL5198832_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198832_s0_p7.sdf