CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195369_p7 (2538075)

Formula C₃₀H₂₉FN₃O₂

MW 482.58

InChIKey GWRCLKVKZRBZJA-OTGCWRLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.7836

PSA 46.87

MR 148.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.29517

PM7_Total_Energy_ev -5683.0924

PM7_Electronic_Energy_ev -48770.40353

PM7_Dipole_Debye 21.02773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 499.98

PM7_COSMO_Volue_cubic_ang 572.74

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 6.575

PM7_Global_Hardness_ev 3.2875

PM7_Global_Softness_ev 0.3041825095057034

PM7_Chemical_Potential_ev -7.1955

PM7_Electronigativity_ev 7.1955

PM7_Back_Donation_Energy_ev -0.821875

PM7_Electrophilicity_ev 7.874558212927757

OPENEYE_Name 11-[4-[4-(2-fluorophenyl)piperazin-1-ium-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)OCCCC[NH+]5CCN(CC5)c6ccccc6F

Canonical_SMILES Fc1ccccc1N1CC[NH+](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/p+1/fC30H29FN3O2/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.0014,1.0126,0;;15.6761,2.5387,0;16.0286,1.6029,0;.8727,1.5179,0;.8749,-.5054,0;14.6903,2.707,0;15.3889,.8275,0;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;14.0506,1.9317,0;5.2552,.0208,0;14.3967,.988,0;2.6179,1.524,0;2.6248,-.4979,0;12.4284,1.3288,0;12.7204,3.0388,0;11.4376,1.498,0;11.7297,3.208,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;13.0649,2.1,0;11.0834,2.4384,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.7603,.2166,0;-.4317,1.2625,0;-.4332,-.2496,0;15.9943,2.9244,0;16.5219,1.5209,0;.8712,2.0179,0;.876,-1.0054,0;14.5161,3.1757,0;15.5652,.3596,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.8632,1.0819,0;12.2603,.8578,0;12.7182,3.5388,0;13.2125,3.1274,0;11.4413,.998,0;10.946,1.4066,0;11.2963,3.4573,0;11.899,3.6784,0;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;10.7607,2.8203,0;

Duplicates CHEMBL5195369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.sdf

Formula	C₃₀H₂₉FN₃O₂
MW	482.58
InChIKey	GWRCLKVKZRBZJA-OTGCWRLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.7836
PSA	46.87
MR	148.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.29517
PM7_Total_Energy_ev	-5683.0924
PM7_Electronic_Energy_ev	-48770.40353
PM7_Dipole_Debye	21.02773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	499.98
PM7_COSMO_Volue_cubic_ang	572.74
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	6.575
PM7_Global_Hardness_ev	3.2875
PM7_Global_Softness_ev	0.3041825095057034
PM7_Chemical_Potential_ev	-7.1955
PM7_Electronigativity_ev	7.1955
PM7_Back_Donation_Energy_ev	-0.821875
PM7_Electrophilicity_ev	7.874558212927757
OPENEYE_Name	11-[4-[4-(2-fluorophenyl)piperazin-1-ium-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)OCCCC[NH+]5CCN(CC5)c6ccccc6F
Canonical_SMILES	Fc1ccccc1N1CC[NH+](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/p+1/fC30H29FN3O2/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.0014,1.0126,0;;15.6761,2.5387,0;16.0286,1.6029,0;.8727,1.5179,0;.8749,-.5054,0;14.6903,2.707,0;15.3889,.8275,0;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;14.0506,1.9317,0;5.2552,.0208,0;14.3967,.988,0;2.6179,1.524,0;2.6248,-.4979,0;12.4284,1.3288,0;12.7204,3.0388,0;11.4376,1.498,0;11.7297,3.208,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;13.0649,2.1,0;11.0834,2.4384,0;2.6275,-1.4979,0;6.1249,-.4729,0;13.7603,.2166,0;-.4317,1.2625,0;-.4332,-.2496,0;15.9943,2.9244,0;16.5219,1.5209,0;.8712,2.0179,0;.876,-1.0054,0;14.5161,3.1757,0;15.5652,.3596,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.8632,1.0819,0;12.2603,.8578,0;12.7182,3.5388,0;13.2125,3.1274,0;11.4413,.998,0;10.946,1.4066,0;11.2963,3.4573,0;11.899,3.6784,0;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;10.7607,2.8203,0;
Duplicates	CHEMBL5195369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195369_p7.sdf