CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189958_p0_t1 (2532106)

Formula C₂₅H₃₀FN₆O₂

MW 465.55

InChIKey LCEOGRIPTKTUOV-FMMKPARBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.8634

PSA 83.5

MR 138.1

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.52263

PM7_Total_Energy_ev -5640.04697

PM7_Electronic_Energy_ev -49736.59198

PM7_Dipole_Debye 28.89886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 475.28

PM7_COSMO_Volue_cubic_ang 563.7

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.201

PM7_Global_Hardness_ev 3.1005

PM7_Global_Softness_ev 0.32252862441541685

PM7_Chemical_Potential_ev -6.9995

PM7_Electronigativity_ev 6.9995

PM7_Back_Donation_Energy_ev -0.775125

PM7_Electrophilicity_ev 7.9008224883083376

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

SMILES c1c(cc(cc1OC)OC)CCc2cc(n[nH]2)c3nc4cc(c(cc4[nH]3)F)N5CC[NH+](CC5)C

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2[nH]c3c(n2)cc(c(c3)F)N2CC[NH+](CC2)C)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)/p+1/fC25H30FN6O2/h27,29,31H/q+1

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)/p+1

AuxInfo 1/1/N:21,22,23,24,25,19,20,17,18,1,2,6,5,4,3,7,15,11,12,13,9,8,14,10,16,34,28,26,29,27,31,30,32,33/E:(2,3)(6,7)(8,9)(10,11)(18,19)(33,34)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3;d4s8;s3;s1d5;d2s5;s4d10;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;s31;/rC:9.1626,2.3675,0;8.1425,3.7711,0;.868,-.4979,0;.868,1.5137,0;9.8679,3.9528,0;4.871,1.313,0;8.2478,2.7714,0;1.736,-.0013,0;1.736,1.0058,0;;9.9732,2.9532,0;8.952,4.3669,0;0,1.0058,0;4.2858,.5023,0;5.8237,1.004,0;3.2858,.5022,0;-1.7307,0,0;-.8612,-1.5012,0;-2.6004,-.5038,0;-1.7309,-2.005,0;-4.3281,-1.204,0;10.9896,1.5507,0;7.9336,5.7679,0;7.4397,2.1823,0;6.6317,1.5931,0;2.6938,-.3126,0;4.8714,-.3088,0;2.6938,1.3168,0;5.8266,.0024,0;-.8653,-.5012,0;-2.6048,-1.5088,0;10.8863,2.5453,0;8.8473,5.3614,0;-.8675,1.5033,0;9.215,1.8703,0;7.685,3.973,0;.8677,-.9979,0;.868,2.0137,0;10.2732,4.2456,0;4.7157,1.7883,0;-1.4091,.3828,0;-2.0522,.3828,0;-.6891,-1.9706,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5894,0;-2.0503,-2.3897,0;-1.4082,-2.3869,0;-4.241,-.7116,0;-4.4151,-1.6963,0;-4.8204,-1.1169,0;10.4922,1.499,0;11.4869,1.6023,0;11.0412,1.0533,0;7.7304,5.3111,0;8.1369,6.2247,0;7.4768,5.9712,0;7.7343,1.7783,0;7.1452,2.5863,0;6.3371,1.9972,0;6.9263,1.1891,0;2.8483,1.7923,0;6.2316,-.2907,0;-2.7742,-1.9792,0;

Duplicates CHEMBL5189958_p0_t1;CHEMBL5189958_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.sdf

Formula	C₂₅H₃₀FN₆O₂
MW	465.55
InChIKey	LCEOGRIPTKTUOV-FMMKPARBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.8634
PSA	83.5
MR	138.1
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.52263
PM7_Total_Energy_ev	-5640.04697
PM7_Electronic_Energy_ev	-49736.59198
PM7_Dipole_Debye	28.89886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	475.28
PM7_COSMO_Volue_cubic_ang	563.7
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.201
PM7_Global_Hardness_ev	3.1005
PM7_Global_Softness_ev	0.32252862441541685
PM7_Chemical_Potential_ev	-6.9995
PM7_Electronigativity_ev	6.9995
PM7_Back_Donation_Energy_ev	-0.775125
PM7_Electrophilicity_ev	7.9008224883083376
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-6-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazole
SMILES	c1c(cc(cc1OC)OC)CCc2cc(n[nH]2)c3nc4cc(c(cc4[nH]3)F)N5CC[NH+](CC5)C
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2[nH]c3c(n2)cc(c(c3)F)N2CC[NH+](CC2)C)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)/p+1/fC25H30FN6O2/h27,29,31H/q+1
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)/p+1
AuxInfo	1/1/N:21,22,23,24,25,19,20,17,18,1,2,6,5,4,3,7,15,11,12,13,9,8,14,10,16,34,28,26,29,27,31,30,32,33/E:(2,3)(6,7)(8,9)(10,11)(18,19)(33,34)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3;d4s8;s3;s1d5;d2s5;s4d10;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;s31;/rC:9.1626,2.3675,0;8.1425,3.7711,0;.868,-.4979,0;.868,1.5137,0;9.8679,3.9528,0;4.871,1.313,0;8.2478,2.7714,0;1.736,-.0013,0;1.736,1.0058,0;;9.9732,2.9532,0;8.952,4.3669,0;0,1.0058,0;4.2858,.5023,0;5.8237,1.004,0;3.2858,.5022,0;-1.7307,0,0;-.8612,-1.5012,0;-2.6004,-.5038,0;-1.7309,-2.005,0;-4.3281,-1.204,0;10.9896,1.5507,0;7.9336,5.7679,0;7.4397,2.1823,0;6.6317,1.5931,0;2.6938,-.3126,0;4.8714,-.3088,0;2.6938,1.3168,0;5.8266,.0024,0;-.8653,-.5012,0;-2.6048,-1.5088,0;10.8863,2.5453,0;8.8473,5.3614,0;-.8675,1.5033,0;9.215,1.8703,0;7.685,3.973,0;.8677,-.9979,0;.868,2.0137,0;10.2732,4.2456,0;4.7157,1.7883,0;-1.4091,.3828,0;-2.0522,.3828,0;-.6891,-1.9706,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5894,0;-2.0503,-2.3897,0;-1.4082,-2.3869,0;-4.241,-.7116,0;-4.4151,-1.6963,0;-4.8204,-1.1169,0;10.4922,1.499,0;11.4869,1.6023,0;11.0412,1.0533,0;7.7304,5.3111,0;8.1369,6.2247,0;7.4768,5.9712,0;7.7343,1.7783,0;7.1452,2.5863,0;6.3371,1.9972,0;6.9263,1.1891,0;2.8483,1.7923,0;6.2316,-.2907,0;-2.7742,-1.9792,0;
Duplicates	CHEMBL5189958_p0_t1;CHEMBL5189958_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189958_p0_t1.sdf