CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195369_p0 (2538074)

Formula C₃₀H₂₈FN₃O₂

MW 481.57

InChIKey GWRCLKVKZRBZJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.5694

PSA 45.67

MR 147.264

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.38296

PM7_Total_Energy_ev -5675.91894

PM7_Electronic_Energy_ev -48218.23594

PM7_Dipole_Debye 0.54755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -1.86

PM7_COSMO_Area_square_ang 498

PM7_COSMO_Volue_cubic_ang 566.16

PM7_Electron_Affinity_ev 1.86

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 6.319

PM7_Global_Hardness_ev 3.1595

PM7_Global_Softness_ev 0.3165057762304162

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.789875

PM7_Electrophilicity_ev 3.987241691723374

OPENEYE_Name 11-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCCN5CCN(CC5)c6ccccc6F

Canonical_SMILES Fc1ccccc1N1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2

InChI_3D 1S/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2

AuxInfo 1/0/N:1,2,4,3,27,28,5,6,8,7,9,12,29,25,26,23,24,30,10,11,13,19,15,16,17,20,18,14,21,22,36,31,33,32,34,35/E:(14,15)(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s28;s12d21;s18s23s24;s25s26s29;d22;s19s30;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.0014,1.0126,0;;13.8845,5.0943,0;14.7571,4.6057,0;.8727,1.5179,0;.8749,-.5054,0;13.0222,4.5879,0;14.7674,3.6006,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.0325,3.5828,0;5.2552,.0208,0;13.9051,3.084,0;2.6179,1.524,0;2.6248,-.4979,0;12.1802,2.0765,0;11.3018,3.5725,0;11.3134,1.5676,0;10.4351,3.0637,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;12.1701,3.0765,0;10.4366,2.0587,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.9154,2.0841,0;-.4317,1.2625,0;-.4332,-.2496,0;13.8794,5.5943,0;15.1871,4.8608,0;.8712,2.0179,0;.876,-1.0054,0;12.587,4.8341,0;15.2036,3.3563,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.6718,2.1679,0;12.355,1.6081,0;10.978,3.9535,0;11.6211,3.9573,0;11.6383,1.1876,0;10.9963,1.1811,0;9.943,2.9751,0;10.2615,3.5326,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.3211,1.9836,0;9.8274,1.1212,0;7.2404,-.3977,0;6.734,.4646,0;

Duplicates CHEMBL5195369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.sdf

Formula	C₃₀H₂₈FN₃O₂
MW	481.57
InChIKey	GWRCLKVKZRBZJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.5694
PSA	45.67
MR	147.264
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.38296
PM7_Total_Energy_ev	-5675.91894
PM7_Electronic_Energy_ev	-48218.23594
PM7_Dipole_Debye	0.54755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-1.86
PM7_COSMO_Area_square_ang	498
PM7_COSMO_Volue_cubic_ang	566.16
PM7_Electron_Affinity_ev	1.86
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	6.319
PM7_Global_Hardness_ev	3.1595
PM7_Global_Softness_ev	0.3165057762304162
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.789875
PM7_Electrophilicity_ev	3.987241691723374
OPENEYE_Name	11-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCCN5CCN(CC5)c6ccccc6F
Canonical_SMILES	Fc1ccccc1N1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2
InChI_3D	1S/C30H28FN3O2/c31-26-9-3-4-10-27(26)34-16-14-33(15-17-34)13-5-6-18-36-22-19-21-11-12-32-29-23-7-1-2-8-24(23)30(35)25(20-22)28(21)29/h1-4,7-12,19-20H,5-6,13-18H2
AuxInfo	1/0/N:1,2,4,3,27,28,5,6,8,7,9,12,29,25,26,23,24,30,10,11,13,19,15,16,17,20,18,14,21,22,36,31,33,32,34,35/E:(14,15)(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;s10d11;d8s18;s14s15;s16s17;;;s23;s24;;s27;s27;s28;s12d21;s18s23s24;s25s26s29;d22;s19s30;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:.0014,1.0126,0;;13.8845,5.0943,0;14.7571,4.6057,0;.8727,1.5179,0;.8749,-.5054,0;13.0222,4.5879,0;14.7674,3.6006,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.0325,3.5828,0;5.2552,.0208,0;13.9051,3.084,0;2.6179,1.524,0;2.6248,-.4979,0;12.1802,2.0765,0;11.3018,3.5725,0;11.3134,1.5676,0;10.4351,3.0637,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;12.1701,3.0765,0;10.4366,2.0587,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.9154,2.0841,0;-.4317,1.2625,0;-.4332,-.2496,0;13.8794,5.5943,0;15.1871,4.8608,0;.8712,2.0179,0;.876,-1.0054,0;12.587,4.8341,0;15.2036,3.3563,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.6718,2.1679,0;12.355,1.6081,0;10.978,3.9535,0;11.6211,3.9573,0;11.6383,1.1876,0;10.9963,1.1811,0;9.943,2.9751,0;10.2615,3.5326,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.3211,1.9836,0;9.8274,1.1212,0;7.2404,-.3977,0;6.734,.4646,0;
Duplicates	CHEMBL5195369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p0.sdf