CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190580_p0 (2532813)

Formula C₂₄H₂₁FN₆

MW 412.47

InChIKey QDZZGBIMECPPGD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.77128

PSA 94.62

MR 121.749

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.52348

PM7_Total_Energy_ev -4811.15777

PM7_Electronic_Energy_ev -41876.89046

PM7_Dipole_Debye 8.40737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 405.62

PM7_COSMO_Volue_cubic_ang 501.56

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.516150283553875

OPENEYE_Name 2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methyl-phenyl)-3-pyridyl]-1~{H}-benzimidazole-4-carbonitrile

SMILES C(#N)c1cccc2c1nc([nH]2)c3cncc(c3N4CC(C4)CN)c5cc(cc(c5)F)C

Canonical_SMILES NCC1CN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(C#N)ccc2

InChI 1/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)

AuxInfo 1/1/N:23,2,3,4,5,7,6,24,1,8,9,20,21,14,22,10,11,18,12,13,16,15,17,19,31,30,25,26,28,27,29/E:(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1s3;d5s6;d8s11;s9;s5d7;d10;d4s15;s12d13;d6s7;s13;;;s20s21;s14;s22;t1;s8d9;s15d19;s16s19;s17s20s21;s24;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s30;/rC:.8674,-2.5037,0;;0,-1.0058,0;.868,.5079,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;.868,-1.5037,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;3.2858,-.5036,0;2.9438,-3.1406,0;4.1675,-3.8494,0;3.2013,-4.1068,0;9.1592,-3.7607,0;3.6518,-5.7978,0;.8669,-3.5037,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;3.9093,-6.7641,0;6.149,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;2.4607,-3.2694,0;2.8151,-2.6575,0;4.6506,-3.7206,0;4.2962,-4.3325,0;2.7181,-4.2356,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;4.135,-5.6691,0;3.1687,-5.9266,0;2.8483,.7865,0;4.3921,-6.8942,0;3.5553,-7.1172,0;

Duplicates CHEMBL5190580_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.sdf

Formula	C₂₄H₂₁FN₆
MW	412.47
InChIKey	QDZZGBIMECPPGD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.77128
PSA	94.62
MR	121.749
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.52348
PM7_Total_Energy_ev	-4811.15777
PM7_Electronic_Energy_ev	-41876.89046
PM7_Dipole_Debye	8.40737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	405.62
PM7_COSMO_Volue_cubic_ang	501.56
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.516150283553875
OPENEYE_Name	2-[4-[3-(aminomethyl)azetidin-1-yl]-5-(3-fluoro-5-methyl-phenyl)-3-pyridyl]-1~{H}-benzimidazole-4-carbonitrile
SMILES	C(#N)c1cccc2c1nc([nH]2)c3cncc(c3N4CC(C4)CN)c5cc(cc(c5)F)C
Canonical_SMILES	NCC1CN(C1)c1c(cncc1c1cc(C)cc(c1)F)c1[nH]c2c(n1)c(C#N)ccc2
InChI	1/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H21FN6/c1-14-5-17(7-18(25)6-14)19-10-28-11-20(23(19)31-12-15(8-26)13-31)24-29-21-4-2-3-16(9-27)22(21)30-24/h2-7,10-11,15H,8,12-13,26H2,1H3,(H,29,30)
AuxInfo	1/1/N:23,2,3,4,5,7,6,24,1,8,9,20,21,14,22,10,11,18,12,13,16,15,17,19,31,30,25,26,28,27,29/E:(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1s3;d5s6;d8s11;s9;s5d7;d10;d4s15;s12d13;d6s7;s13;;;s20s21;s14;s22;t1;s8d9;s15d19;s16s19;s17s20s21;s24;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s28;s30;s30;/rC:.8674,-2.5037,0;;0,-1.0058,0;.868,.5079,0;7.6579,-2.8955,0;6.154,-3.761,0;7.6554,-4.6306,0;6.291,-.5033,0;4.7896,.3663,0;.868,-1.5037,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;8.1592,-3.7608,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;6.6502,-4.6351,0;3.2858,-.5036,0;2.9438,-3.1406,0;4.1675,-3.8494,0;3.2013,-4.1068,0;9.1592,-3.7607,0;3.6518,-5.7978,0;.8669,-3.5037,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;3.9093,-6.7641,0;6.149,-5.5004,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;7.9085,-2.4628,0;5.654,-3.7588,0;7.906,-5.0632,0;6.791,-.5055,0;4.5389,.7989,0;2.4607,-3.2694,0;2.8151,-2.6575,0;4.6506,-3.7206,0;4.2962,-4.3325,0;2.7181,-4.2356,0;9.1592,-4.2607,0;9.1591,-3.2607,0;9.6592,-3.7607,0;4.135,-5.6691,0;3.1687,-5.9266,0;2.8483,.7865,0;4.3921,-6.8942,0;3.5553,-7.1172,0;
Duplicates	CHEMBL5190580_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190580_p0.sdf