CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195355_p0 (2538057)

Formula C₂₄H₂₁FN₆

MW 412.47

InChIKey UTCVPVMMHVQGPZ-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 3

Unbranched_Chain 2

Chiral_Centers 1

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 3.94

logP 4.91378

PSA 94.62

MR 121.749

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.5331

PM7_Total_Energy_ev -4812.15108

PM7_Electronic_Energy_ev -42102.65527

PM7_Dipole_Debye 5.01176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 406.63

PM7_COSMO_Volue_cubic_ang 499.82

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.216123415239838

OPENEYE_Name 3-[4-[(1~{S},3~{S})-3-aminopyrrolidin-1-yl]-5-(4-methyl-1~{H}-benzimidazol-2-yl)-3-pyridyl]-5-fluoro-benzonitrile

SMILES C(#N)c1cc(cc(c1)F)c2cncc(c2N3CCC(C3)N)c4nc5c(cccc5[nH]4)C

Canonical_SMILES N#Cc1cc(F)cc(c1)c1cncc(c1N1CC[C@@H](C1)N)c1nc2c([nH]1)cccc2C

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

InChI_3D 1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:24,2,3,4,20,21,5,6,7,1,8,9,22,14,10,11,18,23,12,13,16,15,17,19,31,25,30,26,28,27,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1d5s6;s5d7;d8s11;s9;s3;d14;d4s15;s12d13;d6s7;s13;;s20;;s20s22;s14;t1;s8d9;s15d19;s16s19;s17s21s22;s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s28;s30;s30;/rC:6.1454,-5.4893,0;;0,-1.0058,0;.868,.5079,0;6.1566,-3.7565,0;7.6556,-4.6305,0;7.663,-2.8955,0;6.291,-.5033,0;4.7896,.3663,0;6.6504,-4.6261,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;8.167,-3.7652,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;.8674,-2.5037,0;5.6404,-6.3524,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.995,-5.5683,0;9.167,-3.7694,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.6566,-3.7544,0;7.9024,-5.0653,0;7.9136,-2.4628,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.2294,-3.8152,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;2.8483,.7865,0;1.4977,-5.621,0;2.2892,-5.9725,0;

Duplicates CHEMBL5195355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.sdf

Formula	C₂₄H₂₁FN₆
MW	412.47
InChIKey	UTCVPVMMHVQGPZ-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	3
Unbranched_Chain	2
Chiral_Centers	1
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	3.94
logP	4.91378
PSA	94.62
MR	121.749
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.5331
PM7_Total_Energy_ev	-4812.15108
PM7_Electronic_Energy_ev	-42102.65527
PM7_Dipole_Debye	5.01176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	406.63
PM7_COSMO_Volue_cubic_ang	499.82
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.216123415239838
OPENEYE_Name	3-[4-[(1~{S},3~{S})-3-aminopyrrolidin-1-yl]-5-(4-methyl-1~{H}-benzimidazol-2-yl)-3-pyridyl]-5-fluoro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)c2cncc(c2N3CCC(C3)N)c4nc5c(cccc5[nH]4)C
Canonical_SMILES	N#Cc1cc(F)cc(c1)c1cncc(c1N1CC[C@@H](C1)N)c1nc2c([nH]1)cccc2C
InChI	1/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H21FN6/c1-14-3-2-4-21-22(14)30-24(29-21)20-12-28-11-19(23(20)31-6-5-18(27)13-31)16-7-15(10-26)8-17(25)9-16/h2-4,7-9,11-12,18H,5-6,13,27H2,1H3,(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:24,2,3,4,20,21,5,6,7,1,8,9,22,14,10,11,18,23,12,13,16,15,17,19,31,25,30,26,28,27,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s1d5s6;s5d7;d8s11;s9;s3;d14;d4s15;s12d13;d6s7;s13;;s20;;s20s22;s14;t1;s8d9;s15d19;s16s19;s17s21s22;s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s28;s30;s30;/rC:6.1454,-5.4893,0;;0,-1.0058,0;.868,.5079,0;6.1566,-3.7565,0;7.6556,-4.6305,0;7.663,-2.8955,0;6.291,-.5033,0;4.7896,.3663,0;6.6504,-4.6261,0;6.6578,-2.8912,0;5.7871,-1.3731,0;4.2858,-.5035,0;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.7871,-1.3688,0;8.167,-3.7652,0;3.2858,-.5036,0;3.5726,-4.4695,0;4.3139,-3.7984,0;2.911,-2.9887,0;2.7052,-3.9689,0;.8674,-2.5037,0;5.6404,-6.3524,0;5.7947,.3708,0;2.6938,-1.3184,0;2.6938,.311,0;3.91,-2.8832,0;1.995,-5.5683,0;9.167,-3.7694,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;5.6566,-3.7544,0;7.9024,-5.0653,0;7.9136,-2.4628,0;6.791,-.5055,0;4.5389,.7989,0;3.2792,-4.8743,0;3.9448,-4.8034,0;4.6081,-4.2027,0;4.7472,-3.549,0;2.9104,-2.4887,0;2.4136,-2.9374,0;2.2294,-3.8152,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;2.8483,.7865,0;1.4977,-5.621,0;2.2892,-5.9725,0;
Duplicates	CHEMBL5195355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195355_p0.sdf