CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193676 (2536196)

Formula C₂₅H₂₄FN₅O₂

MW 445.5

InChIKey WEMSDHAQHAKGAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.5926

PSA 63.49

MR 130.895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.28608

PM7_Total_Energy_ev -5380.023

PM7_Electronic_Energy_ev -46560.81462

PM7_Dipole_Debye 4.39668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 443.65

PM7_COSMO_Volue_cubic_ang 519.24

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 2.690140743356015

OPENEYE_Name [1-[(4-fluorophenyl)methyl]-5-methoxy-indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1cc(ccc1Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)OC)F

Canonical_SMILES COc1ccc2c(c1)cc(n2Cc1ccc(cc1)F)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C25H24FN5O2/c1-33-21-7-8-22-19(15-21)16-23(31(22)17-18-3-5-20(26)6-4-18)24(32)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h2-10,15-16H,11-14,17H2,1H3

InChI_3D 1S/C25H24FN5O2/c1-33-21-7-8-22-19(15-21)16-23(31(22)17-18-3-5-20(26)6-4-18)24(32)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h2-10,15-16H,11-14,17H2,1H3

AuxInfo 1/0/N:24,7,1,2,5,6,4,3,10,11,22,23,20,21,8,9,25,13,12,16,15,14,17,19,18,33,26,27,30,29,28,31,32/E:(3,4)(5,6)(9,10)(11,12)(13,14)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;s7;s8s9;s1d2;s3d12;s4d8;s5d6;d9;;s17;;;s20;s21;;s13;s10d18;d11s18;s14s17s25;s18s20s21;s19s22s23;d19;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;3.933,5.131,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;-.8639,-1.5013,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8653,-.5013,0;4.242,6.0821,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5193676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.sdf

Formula	C₂₅H₂₄FN₅O₂
MW	445.5
InChIKey	WEMSDHAQHAKGAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.5926
PSA	63.49
MR	130.895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.28608
PM7_Total_Energy_ev	-5380.023
PM7_Electronic_Energy_ev	-46560.81462
PM7_Dipole_Debye	4.39668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	443.65
PM7_COSMO_Volue_cubic_ang	519.24
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	2.690140743356015
OPENEYE_Name	[1-[(4-fluorophenyl)methyl]-5-methoxy-indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1cc(ccc1Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)OC)F
Canonical_SMILES	COc1ccc2c(c1)cc(n2Cc1ccc(cc1)F)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C25H24FN5O2/c1-33-21-7-8-22-19(15-21)16-23(31(22)17-18-3-5-20(26)6-4-18)24(32)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h2-10,15-16H,11-14,17H2,1H3
InChI_3D	1S/C25H24FN5O2/c1-33-21-7-8-22-19(15-21)16-23(31(22)17-18-3-5-20(26)6-4-18)24(32)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h2-10,15-16H,11-14,17H2,1H3
AuxInfo	1/0/N:24,7,1,2,5,6,4,3,10,11,22,23,20,21,8,9,25,13,12,16,15,14,17,19,18,33,26,27,30,29,28,31,32/E:(3,4)(5,6)(9,10)(11,12)(13,14)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;d7;s7;s8s9;s1d2;s3d12;s4d8;s5d6;d9;;s17;;;s20;s21;;s13;s10d18;d11s18;s14s17s25;s18s20s21;s19s22s23;d19;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;3.933,5.131,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;-.8639,-1.5013,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;-.8653,-.5013,0;4.242,6.0821,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5193676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193676.sdf