CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190059 (2532232)

Formula C₂₄H₂₂FN₅O

MW 415.47

InChIKey XXHSNQUVQHDKSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.584

PSA 54.26

MR 124.404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.0284

PM7_Total_Energy_ev -4935.23574

PM7_Electronic_Energy_ev -40733.36486

PM7_Dipole_Debye 5.81803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 423.31

PM7_COSMO_Volue_cubic_ang 485.06

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.5678731786457694

OPENEYE_Name [1-[(4-fluorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)F)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C24H22FN5O/c25-19-8-6-18(7-9-19)16-30-17-21(20-4-1-2-5-22(20)30)23(31)28-12-14-29(15-13-28)24-26-10-3-11-27-24/h1-11,17H,12-16H2

InChI_3D 1S/C24H22FN5O/c25-19-8-6-18(7-9-19)16-30-17-21(20-4-1-2-5-22(20)30)23(31)28-12-14-29(15-13-28)24-26-10-3-11-27-24/h1-11,17H,12-16H2

AuxInfo 1/0/N:1,2,9,3,6,4,5,7,8,10,11,22,23,20,21,24,12,15,17,13,14,16,19,18,31,25,26,29,28,27,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;;d3;d12s13;s4d5;d6s13;s7d8;;s14;;;s20;s21;s15;s10d18;d11s18;s12s16s24;s18s20s21;s19s22s23;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;8.8882,-2.5058,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;9.3777,-2.6077,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5190059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.sdf

Formula	C₂₄H₂₂FN₅O
MW	415.47
InChIKey	XXHSNQUVQHDKSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.584
PSA	54.26
MR	124.404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.0284
PM7_Total_Energy_ev	-4935.23574
PM7_Electronic_Energy_ev	-40733.36486
PM7_Dipole_Debye	5.81803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	423.31
PM7_COSMO_Volue_cubic_ang	485.06
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.5678731786457694
OPENEYE_Name	[1-[(4-fluorophenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)F)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C24H22FN5O/c25-19-8-6-18(7-9-19)16-30-17-21(20-4-1-2-5-22(20)30)23(31)28-12-14-29(15-13-28)24-26-10-3-11-27-24/h1-11,17H,12-16H2
InChI_3D	1S/C24H22FN5O/c25-19-8-6-18(7-9-19)16-30-17-21(20-4-1-2-5-22(20)30)23(31)28-12-14-29(15-13-28)24-26-10-3-11-27-24/h1-11,17H,12-16H2
AuxInfo	1/0/N:1,2,9,3,6,4,5,7,8,10,11,22,23,20,21,24,12,15,17,13,14,16,19,18,31,25,26,29,28,27,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;;d3;d12s13;s4d5;d6s13;s7d8;;s14;;;s20;s21;s15;s10d18;d11s18;s12s16s24;s18s20s21;s19s22s23;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;8.8882,-2.5058,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;9.3777,-2.6077,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5190059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190059.sdf