CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191497_p7 (2533829)

Formula C₃₁H₃₂N₃O₃

MW 494.61

InChIKey QTTFTGXWVUFBSE-AZDGBQIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.6531

PSA 56.1

MR 154.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.34638

PM7_Total_Energy_ev -5676.02194

PM7_Electronic_Energy_ev -51399.38351

PM7_Dipole_Debye 21.86777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.447

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 516.72

PM7_COSMO_Volue_cubic_ang 599.13

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.447

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -7.051

PM7_Electronigativity_ev 7.051

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 7.319876472320377

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

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC31H32N3O3/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.0014,1.0126,0;;13.409,6.4001,0;12.7636,7.1639,0;.8727,1.5179,0;.8749,-.5054,0;13.0756,5.4572,0;11.7748,6.9832,0;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;12.0868,5.2765,0;11.4313,6.0385,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;10.7698,4.1537,0;12.4054,3.5754,0;10.4347,3.206,0;12.0703,2.6278,0;9.8001,6.6207,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;11.7534,4.3337,0;11.0834,2.4384,0;2.6275,-1.4979,0;10.4476,5.8587,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;13.9008,6.49,0;12.9323,7.6346,0;.8712,2.0179,0;.876,-1.0054,0;13.3999,5.0767,0;11.4521,7.3651,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;10.7661,4.6536,0;10.2767,4.2364,0;12.8409,3.3298,0;12.7225,3.9619,0;9.9999,3.4529,0;10.1154,2.8213,0;12.0769,2.1278,0;12.5637,2.5464,0;10.1811,6.9445,0;9.4191,6.2969,0;9.4763,7.0017,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.8274,1.1212,0;9.3211,1.9836,0;7.2404,-.3977,0;6.734,.4646,0;11.2596,1.9705,0;

Duplicates CHEMBL5191497_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.sdf

Formula	C₃₁H₃₂N₃O₃
MW	494.61
InChIKey	QTTFTGXWVUFBSE-AZDGBQIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.6531
PSA	56.1
MR	154.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.34638
PM7_Total_Energy_ev	-5676.02194
PM7_Electronic_Energy_ev	-51399.38351
PM7_Dipole_Debye	21.86777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.447
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	516.72
PM7_COSMO_Volue_cubic_ang	599.13
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.447
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-7.051
PM7_Electronigativity_ev	7.051
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	7.319876472320377
OPENEYE_Name	11-[4-[4-(2-methoxyphenyl)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)c6ccccc6OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC31H32N3O3/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.0014,1.0126,0;;13.409,6.4001,0;12.7636,7.1639,0;.8727,1.5179,0;.8749,-.5054,0;13.0756,5.4572,0;11.7748,6.9832,0;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;12.0868,5.2765,0;11.4313,6.0385,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;10.7698,4.1537,0;12.4054,3.5754,0;10.4347,3.206,0;12.0703,2.6278,0;9.8001,6.6207,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;6.9872,.0335,0;2.604,2.5267,0;11.7534,4.3337,0;11.0834,2.4384,0;2.6275,-1.4979,0;10.4476,5.8587,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;13.9008,6.49,0;12.9323,7.6346,0;.8712,2.0179,0;.876,-1.0054,0;13.3999,5.0767,0;11.4521,7.3651,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;10.7661,4.6536,0;10.2767,4.2364,0;12.8409,3.3298,0;12.7225,3.9619,0;9.9999,3.4529,0;10.1154,2.8213,0;12.0769,2.1278,0;12.5637,2.5464,0;10.1811,6.9445,0;9.4191,6.2969,0;9.4763,7.0017,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.8274,1.1212,0;9.3211,1.9836,0;7.2404,-.3977,0;6.734,.4646,0;11.2596,1.9705,0;
Duplicates	CHEMBL5191497_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191497_p7.sdf