CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199717 (2542707)

Formula C₂₈H₂₅FN₄O₃

MW 484.53

InChIKey KLIDQGZEIPFJBT-CSKMVECVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.4264

PSA 78.67

MR 143.435

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.24412

PM7_Total_Energy_ev -5870.4267

PM7_Electronic_Energy_ev -52733.61926

PM7_Dipole_Debye 1.53364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 470.4

PM7_COSMO_Volue_cubic_ang 577.6

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.0227841057868554

OPENEYE_Name 3-[[6-(3-fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid

SMILES c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)Cc5cccc(c5)C(=O)O

Canonical_SMILES C=CC(=O)N1CCN(CC1)c1n(Cc2cccc(c2)C(=O)O)nc2c1ccc(c2)c1cccc(c1)F

InChI 1/C28H25FN4O3/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(15-19)28(35)36/h2-10,15-17H,1,11-14,18H2,(H,35,36)/f/h35H

InChI_3D 1S/C28H25FN4O3/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(15-19)28(35)36/h2-10,15-17H,1,11-14,18H2,(H,35,36)

AuxInfo 1/1/N:20,21,2,1,7,4,6,8,5,3,26,27,24,25,11,10,9,28,16,14,13,15,18,12,17,23,19,22,36,29,32,31,30,34,33,35/E:(11,12)(13,14)(35,36)/F:20,21,2,1,7,4,6,8,5,3,26,27,24,25,11,10,9,28,16,14,13,15,18,12,17,23,19,22,36,29,32,31,30,34,35,33/E:(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s5d9;s4d10s13;s6d11;d7s11;s9s12;d8s10;d12;;d20;s15;s21;;;s24;s25;s16;d17;s19s28s29;s19s24s25;s23s26s27;d22;d23;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s35;/rC:-2.6025,1.4957,0;6.7988,-.3651,0;.868,-.4979,0;-1.7328,1.002,0;;7.2962,.5024,0;5.7936,-.3652,0;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;5.7934,1.3698,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;6.7986,1.3699,0;5.2858,.5023,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;7.2999,2.2352,0;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;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;8.2999,2.2338,0;3.2637,-4.8697,0;6.8011,3.102,0;-1.7459,4.0124,0;-3.034,1.2432,0;7.0494,-.7977,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;7.7962,.5025,0;5.5449,-.7989,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.5447,1.8036,0;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;4.2858,.0023,0;4.2858,1.0023,0;7.0517,3.5346,0;

Duplicates CHEMBL5199717

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.sdf

Formula	C₂₈H₂₅FN₄O₃
MW	484.53
InChIKey	KLIDQGZEIPFJBT-CSKMVECVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.4264
PSA	78.67
MR	143.435
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.24412
PM7_Total_Energy_ev	-5870.4267
PM7_Electronic_Energy_ev	-52733.61926
PM7_Dipole_Debye	1.53364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	470.4
PM7_COSMO_Volue_cubic_ang	577.6
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.0227841057868554
OPENEYE_Name	3-[[6-(3-fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid
SMILES	c1cc(cc(c1)F)c2ccc3c(c2)nn(c3N4CCN(CC4)C(=O)C=C)Cc5cccc(c5)C(=O)O
Canonical_SMILES	C=CC(=O)N1CCN(CC1)c1n(Cc2cccc(c2)C(=O)O)nc2c1ccc(c2)c1cccc(c1)F
InChI	1/C28H25FN4O3/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(15-19)28(35)36/h2-10,15-17H,1,11-14,18H2,(H,35,36)/f/h35H
InChI_3D	1S/C28H25FN4O3/c1-2-26(34)31-11-13-32(14-12-31)27-24-10-9-21(20-6-4-8-23(29)16-20)17-25(24)30-33(27)18-19-5-3-7-22(15-19)28(35)36/h2-10,15-17H,1,11-14,18H2,(H,35,36)
AuxInfo	1/1/N:20,21,2,1,7,4,6,8,5,3,26,27,24,25,11,10,9,28,16,14,13,15,18,12,17,23,19,22,36,29,32,31,30,34,33,35/E:(11,12)(13,14)(35,36)/F:20,21,2,1,7,4,6,8,5,3,26,27,24,25,11,10,9,28,16,14,13,15,18,12,17,23,19,22,36,29,32,31,30,34,35,33/E:(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;s3;s5d9;s4d10s13;s6d11;d7s11;s9s12;d8s10;d12;;d20;s15;s21;;;s24;s25;s16;d17;s19s28s29;s19s24s25;s23s26s27;d22;d23;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s35;/rC:-2.6025,1.4957,0;6.7988,-.3651,0;.868,-.4979,0;-1.7328,1.002,0;;7.2962,.5024,0;5.7936,-.3652,0;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;5.7934,1.3698,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;6.7986,1.3699,0;5.2858,.5023,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;5.2199,-5.2856,0;4.911,-4.3345,0;7.2999,2.2352,0;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;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;3.6239,-3.1755,0;8.2999,2.2338,0;3.2637,-4.8697,0;6.8011,3.102,0;-1.7459,4.0124,0;-3.034,1.2432,0;7.0494,-.7977,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;7.7962,.5025,0;5.5449,-.7989,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;5.5447,1.8036,0;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;4.2858,.0023,0;4.2858,1.0023,0;7.0517,3.5346,0;
Duplicates	CHEMBL5199717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199717.sdf