CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191993 (2534346)

Formula C₂₃H₂₅FN₄O

MW 392.48

InChIKey WRCIOGRWZYVGLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.0899

PSA 41.37

MR 121.603

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.93979

PM7_Total_Energy_ev -4665.8952

PM7_Electronic_Energy_ev -38404.17436

PM7_Dipole_Debye 4.06151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 416.57

PM7_COSMO_Volue_cubic_ang 486.63

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.6988255843822246

OPENEYE_Name 1-[4-[6-(3-fluorophenyl)-2-propyl-indazol-3-yl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)CCC

Canonical_SMILES CCCn1nc2c(c1N1CCN(CC1)C(=O)C=C)ccc(c2)c1cccc(c1)F

InChI 1/C23H25FN4O/c1-3-10-28-23(27-13-11-26(12-14-27)22(29)4-2)20-9-8-18(16-21(20)25-28)17-6-5-7-19(24)15-17/h4-9,15-16H,2-3,10-14H2,1H3

InChI_3D 1S/C23H25FN4O/c1-3-10-28-23(27-13-11-26(12-14-27)22(29)4-2)20-9-8-18(16-21(20)25-28)17-6-5-7-19(24)15-17/h4-9,15-16H,2-3,10-14H2,1H3

AuxInfo 1/0/N:21,14,22,15,1,3,5,4,2,23,19,20,17,18,7,6,10,9,12,8,11,16,13,29,24,27,26,25,28/E:(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;s21;s22;d11;s13s23s24;s13s17s18;s16s19s20;d16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates CHEMBL5191993

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.sdf

Formula	C₂₃H₂₅FN₄O
MW	392.48
InChIKey	WRCIOGRWZYVGLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.0899
PSA	41.37
MR	121.603
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.93979
PM7_Total_Energy_ev	-4665.8952
PM7_Electronic_Energy_ev	-38404.17436
PM7_Dipole_Debye	4.06151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	416.57
PM7_COSMO_Volue_cubic_ang	486.63
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.6988255843822246
OPENEYE_Name	1-[4-[6-(3-fluorophenyl)-2-propyl-indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)CCC
Canonical_SMILES	CCCn1nc2c(c1N1CCN(CC1)C(=O)C=C)ccc(c2)c1cccc(c1)F
InChI	1/C23H25FN4O/c1-3-10-28-23(27-13-11-26(12-14-27)22(29)4-2)20-9-8-18(16-21(20)25-28)17-6-5-7-19(24)15-17/h4-9,15-16H,2-3,10-14H2,1H3
InChI_3D	1S/C23H25FN4O/c1-3-10-28-23(27-13-11-26(12-14-27)22(29)4-2)20-9-8-18(16-21(20)25-28)17-6-5-7-19(24)15-17/h4-9,15-16H,2-3,10-14H2,1H3
AuxInfo	1/0/N:21,14,22,15,1,3,5,4,2,23,19,20,17,18,7,6,10,9,12,8,11,16,13,29,24,27,26,25,28/E:(11,12)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6s8;d5s7;d8;;d14;s15;;;s17;s18;;s21;s22;d11;s13s23s24;s13s17s18;s16s19s20;d16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;3.9328,-4.1266,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;6.2858,.5024,0;5.2858,.5023,0;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;3.2637,-4.8697,0;-1.7459,4.0124,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.709,-5.3896,0;4.8854,-5.6572,0;5.2456,-3.963,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	CHEMBL5191993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191993.sdf