CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191497_p0 (2533828)

Formula C₃₁H₃₁N₃O₃

MW 493.6

InChIKey QTTFTGXWVUFBSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.4389

PSA 54.9

MR 153.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.25818

PM7_Total_Energy_ev -5668.60502

PM7_Electronic_Energy_ev -50710.60564

PM7_Dipole_Debye 2.01908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 513.61

PM7_COSMO_Volue_cubic_ang 592.56

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 6.227

PM7_Global_Hardness_ev 3.1135

PM7_Global_Softness_ev 0.3211819495744339

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.778375

PM7_Electrophilicity_ev 3.9691363818853382

OPENEYE_Name 11-[4-[4-(2-methoxyphenyl)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)c6ccccc6OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C31H31N3O3/c1-36-28-11-5-4-10-27(28)34-17-15-33(16-18-34)14-6-7-19-37-23-20-22-12-13-32-30-24-8-2-3-9-25(24)31(35)26(21-23)29(22)30/h2-5,8-13,20-21H,6-7,14-19H2,1H3

InChI_3D 1S/C31H31N3O3/c1-36-28-11-5-4-10-27(28)34-17-15-33(16-18-34)14-6-7-19-37-23-20-22-12-13-32-30-24-8-2-3-9-25(24)31(35)26(21-23)29(22)30/h2-5,8-13,20-21H,6-7,14-19H2,1H3

AuxInfo 1/0/N:27,1,2,3,4,28,29,5,6,7,8,9,12,30,25,26,23,24,31,10,11,13,20,15,16,17,18,19,14,21,22,32,34,33,35,36,37/E:(15,16)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;d8s18;s10d11;s14s15;s16s17;;;s23;s24;;;s28;s28;s29;s12d21;s18s23s24;s25s26s30;d22;s19s27;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;13.9051,3.084,0;5.2552,.0208,0;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;14.7865,1.593,0;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;13.9154,2.0841,0;6.1249,-.4729,0;-.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;15.032,2.0285,0;14.5409,1.1574,0;15.222,1.3474,0;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 CHEMBL5191497_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.sdf

Formula	C₃₁H₃₁N₃O₃
MW	493.6
InChIKey	QTTFTGXWVUFBSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.4389
PSA	54.9
MR	153.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.25818
PM7_Total_Energy_ev	-5668.60502
PM7_Electronic_Energy_ev	-50710.60564
PM7_Dipole_Debye	2.01908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	513.61
PM7_COSMO_Volue_cubic_ang	592.56
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	6.227
PM7_Global_Hardness_ev	3.1135
PM7_Global_Softness_ev	0.3211819495744339
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.778375
PM7_Electrophilicity_ev	3.9691363818853382
OPENEYE_Name	11-[4-[4-(2-methoxyphenyl)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)c6ccccc6OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C31H31N3O3/c1-36-28-11-5-4-10-27(28)34-17-15-33(16-18-34)14-6-7-19-37-23-20-22-12-13-32-30-24-8-2-3-9-25(24)31(35)26(21-23)29(22)30/h2-5,8-13,20-21H,6-7,14-19H2,1H3
InChI_3D	1S/C31H31N3O3/c1-36-28-11-5-4-10-27(28)34-17-15-33(16-18-34)14-6-7-19-37-23-20-22-12-13-32-30-24-8-2-3-9-25(24)31(35)26(21-23)29(22)30/h2-5,8-13,20-21H,6-7,14-19H2,1H3
AuxInfo	1/0/N:27,1,2,3,4,28,29,5,6,7,8,9,12,30,25,26,23,24,31,10,11,13,20,15,16,17,18,19,14,21,22,32,34,33,35,36,37/E:(15,16)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s9d10;s13;d5;d6s15;s11d14;d7;d8s18;s10d11;s14s15;s16s17;;;s23;s24;;;s28;s28;s29;s12d21;s18s23s24;s25s26s30;d22;s19s27;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/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;13.9051,3.084,0;5.2552,.0208,0;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;14.7865,1.593,0;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;13.9154,2.0841,0;6.1249,-.4729,0;-.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;15.032,2.0285,0;14.5409,1.1574,0;15.222,1.3474,0;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	CHEMBL5191497_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p0.sdf