CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189958_p0_t0 (2532105)

Formula C₂₅H₂₉FN₆O₂

MW 464.54

InChIKey LCEOGRIPTKTUOV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.6492

PSA 82.3

MR 137.137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.77744

PM7_Total_Energy_ev -5632.90427

PM7_Electronic_Energy_ev -49132.58758

PM7_Dipole_Debye 4.03997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 472.23

PM7_COSMO_Volue_cubic_ang 557.58

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.4104880287310455

OPENEYE_Name 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-5-fluoro-6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazole

SMILES c1c(cc(cc1OC)OC)CCc2cc(n[nH]2)c3nc4cc(c(cc4[nH]3)N5CCN(CC5)C)F

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2[nH]c3c(n2)cc(c(c3)N2CCN(CC2)C)F)cc(c1)OC

InChI 1/C25H29FN6O2/c1-31-6-8-32(9-7-31)24-15-22-21(14-20(24)26)27-25(28-22)23-12-17(29-30-23)5-4-16-10-18(33-2)13-19(11-16)34-3/h10-15H,4-9H2,1-3H3,(H,27,28)(H,29,30)/f/h28-29H

InChI_3D 1S/C25H29FN6O2/c1-31-6-8-32(9-7-31)24-15-22-21(14-20(24)26)27-25(28-22)23-12-17(29-30-23)5-4-16-10-18(33-2)13-19(11-16)34-3/h10-15H,4-9H2,1-3H3,(H,27,28)(H,29,30)

AuxInfo 1/1/N:21,22,23,24,25,19,20,17,18,1,2,6,5,3,4,7,15,11,12,13,8,9,14,10,16,34,26,28,29,27,31,30,32,33/E:(2,3)(6,7)(8,9)(10,11)(18,19)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3;d4s8;s4;s1d5;d2s5;s3d10;s6;d6;s14;;;s17;s18;;;;s7;s15s24;s8d16;d14;s9s16;s15s27;s10s17s18;s19s20s21;s11s22;s12s23;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:8.1434,-3.7668,0;9.1675,-2.3662,0;.868,-1.5037,0;.868,.5079,0;9.8685,-3.9533,0;4.8711,-1.3143,0;8.248,-2.7722,0;1.736,-1.0071,0;1.736,0,0;;8.9489,-4.3594,0;9.9824,-2.9546,0;0,-1.0058,0;4.2858,-.5035,0;5.8237,-1.0051,0;3.2858,-.5036,0;-1.7306,-.0074,0;-.8676,1.4975,0;-2.6025,.4926,0;-1.7395,1.9975,0;-3.4788,1.995,0;9.6464,-5.9448,0;11.7044,-3.1409,0;7.4399,-2.1832,0;6.6318,-1.5942,0;2.6938,-1.3184,0;4.8713,.3076,0;2.6938,.311,0;5.8265,-.0035,0;-.8675,.4975,0;-2.6113,1.4975,0;8.84,-5.3534,0;10.8972,-2.5506,0;-.8653,-1.507,0;7.686,-3.9688,0;9.2198,-1.8689,0;.8677,-2.0037,0;.868,1.0079,0;10.2712,-4.2496,0;4.7158,-1.7895,0;-1.4074,-.3889,0;-2.0506,-.3917,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0219,0;-3.0955,.5761,0;-2.0606,2.3808,0;-1.4185,2.3808,0;-3.7275,1.5612,0;-3.23,2.4287,0;-3.9125,2.2437,0;9.3507,-6.348,0;9.9421,-5.5416,0;10.0496,-6.2405,0;11.4093,-3.5445,0;11.9995,-2.7372,0;12.1081,-3.436,0;7.1454,-2.5872,0;7.7344,-1.7792,0;6.9263,-1.1901,0;6.3373,-1.9982,0;2.8483,.7865,0;6.2315,.2896,0;

Duplicates CHEMBL5189958_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.sdf

Formula	C₂₅H₂₉FN₆O₂
MW	464.54
InChIKey	LCEOGRIPTKTUOV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.6492
PSA	82.3
MR	137.137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.77744
PM7_Total_Energy_ev	-5632.90427
PM7_Electronic_Energy_ev	-49132.58758
PM7_Dipole_Debye	4.03997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	472.23
PM7_COSMO_Volue_cubic_ang	557.58
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.4104880287310455
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-5-fluoro-6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazole
SMILES	c1c(cc(cc1OC)OC)CCc2cc(n[nH]2)c3nc4cc(c(cc4[nH]3)N5CCN(CC5)C)F
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2[nH]c3c(n2)cc(c(c3)N2CCN(CC2)C)F)cc(c1)OC
InChI	1/C25H29FN6O2/c1-31-6-8-32(9-7-31)24-15-22-21(14-20(24)26)27-25(28-22)23-12-17(29-30-23)5-4-16-10-18(33-2)13-19(11-16)34-3/h10-15H,4-9H2,1-3H3,(H,27,28)(H,29,30)/f/h28-29H
InChI_3D	1S/C25H29FN6O2/c1-31-6-8-32(9-7-31)24-15-22-21(14-20(24)26)27-25(28-22)23-12-17(29-30-23)5-4-16-10-18(33-2)13-19(11-16)34-3/h10-15H,4-9H2,1-3H3,(H,27,28)(H,29,30)
AuxInfo	1/1/N:21,22,23,24,25,19,20,17,18,1,2,6,5,3,4,7,15,11,12,13,8,9,14,10,16,34,26,28,29,27,31,30,32,33/E:(2,3)(6,7)(8,9)(10,11)(18,19)(33,34)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3;d4s8;s4;s1d5;d2s5;s3d10;s6;d6;s14;;;s17;s18;;;;s7;s15s24;s8d16;d14;s9s16;s15s27;s10s17s18;s19s20s21;s11s22;s12s23;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:8.1434,-3.7668,0;9.1675,-2.3662,0;.868,-1.5037,0;.868,.5079,0;9.8685,-3.9533,0;4.8711,-1.3143,0;8.248,-2.7722,0;1.736,-1.0071,0;1.736,0,0;;8.9489,-4.3594,0;9.9824,-2.9546,0;0,-1.0058,0;4.2858,-.5035,0;5.8237,-1.0051,0;3.2858,-.5036,0;-1.7306,-.0074,0;-.8676,1.4975,0;-2.6025,.4926,0;-1.7395,1.9975,0;-3.4788,1.995,0;9.6464,-5.9448,0;11.7044,-3.1409,0;7.4399,-2.1832,0;6.6318,-1.5942,0;2.6938,-1.3184,0;4.8713,.3076,0;2.6938,.311,0;5.8265,-.0035,0;-.8675,.4975,0;-2.6113,1.4975,0;8.84,-5.3534,0;10.8972,-2.5506,0;-.8653,-1.507,0;7.686,-3.9688,0;9.2198,-1.8689,0;.8677,-2.0037,0;.868,1.0079,0;10.2712,-4.2496,0;4.7158,-1.7895,0;-1.4074,-.3889,0;-2.0506,-.3917,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0219,0;-3.0955,.5761,0;-2.0606,2.3808,0;-1.4185,2.3808,0;-3.7275,1.5612,0;-3.23,2.4287,0;-3.9125,2.2437,0;9.3507,-6.348,0;9.9421,-5.5416,0;10.0496,-6.2405,0;11.4093,-3.5445,0;11.9995,-2.7372,0;12.1081,-3.436,0;7.1454,-2.5872,0;7.7344,-1.7792,0;6.9263,-1.1901,0;6.3373,-1.9982,0;2.8483,.7865,0;6.2315,.2896,0;
Duplicates	CHEMBL5189958_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t0.sdf