CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196277_p7 (2539042)

Formula C₃₁H₃₂N₃O₂

MW 478.61

InChIKey FCELJLPFHIXIAU-ISNNJTORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.36

logP 6.0346

PSA 46.87

MR 153.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.97553

PM7_Total_Energy_ev -5381.29687

PM7_Electronic_Energy_ev -53801.94542

PM7_Dipole_Debye 14.16725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 477.64

PM7_COSMO_Volue_cubic_ang 592.07

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -7.5145

PM7_Electronigativity_ev 7.5145

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 8.133041948725335

OPENEYE_Name 11-[5-(4-phenylpiperazin-1-ium-1-yl)pentoxy]-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 c1ccc(cc1)N2CC[NH+](CC2)CCCCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCCCCC[NH+]1CCN(CC1)c1ccccc1)cc3ccn2

InChI 1/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2/p+1/fC31H32N3O2/h33H/q+1

InChI_3D 1S/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2/p+1

AuxInfo 1/1/N:1,27,4,5,2,3,28,29,8,9,6,7,10,13,30,25,26,23,24,31,11,12,14,19,20,16,17,18,15,21,22,32,34,33,35,36/E:(3,4)(9,10)(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s28;s29;s13d21;s19s23s24;s25s26s30;d22;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:16.8947,2.0995,0;.0014,1.0126,0;;16.2582,1.3282,0;16.5503,3.0384,0;.8727,1.5179,0;.8749,-.5054,0;15.2674,1.4974,0;15.5595,3.2076,0;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;14.913,2.438,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;13.2907,1.8351,0;13.5828,3.5451,0;12.3,2.0043,0;12.592,3.7143,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.9272,2.6063,0;11.9457,2.9447,0;2.6275,-1.4979,0;6.1249,-.4729,0;17.3875,2.0153,0;-.4317,1.2625,0;-.4332,-.2496,0;16.4324,.8595,0;16.8702,3.4227,0;.8712,2.0179,0;.876,-1.0054,0;14.9492,1.1117,0;15.3873,3.677,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.7255,1.5882,0;13.1227,1.3642,0;13.5805,4.0451,0;14.0749,3.6337,0;12.3036,1.5043,0;11.8084,1.9129,0;12.1586,3.9637,0;12.7614,4.1848,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;11.623,3.3267,0;

Duplicates CHEMBL5196277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.sdf

Formula	C₃₁H₃₂N₃O₂
MW	478.61
InChIKey	FCELJLPFHIXIAU-ISNNJTORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.36
logP	6.0346
PSA	46.87
MR	153.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.97553
PM7_Total_Energy_ev	-5381.29687
PM7_Electronic_Energy_ev	-53801.94542
PM7_Dipole_Debye	14.16725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	477.64
PM7_COSMO_Volue_cubic_ang	592.07
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-7.5145
PM7_Electronigativity_ev	7.5145
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	8.133041948725335
OPENEYE_Name	11-[5-(4-phenylpiperazin-1-ium-1-yl)pentoxy]-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	c1ccc(cc1)N2CC[NH+](CC2)CCCCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCCCCC[NH+]1CCN(CC1)c1ccccc1)cc3ccn2
InChI	1/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2/p+1/fC31H32N3O2/h33H/q+1
InChI_3D	1S/C31H31N3O2/c35-31-27-12-6-5-11-26(27)30-29-23(13-14-32-30)21-25(22-28(29)31)36-20-8-2-7-15-33-16-18-34(19-17-33)24-9-3-1-4-10-24/h1,3-6,9-14,21-22H,2,7-8,15-20H2/p+1
AuxInfo	1/1/N:1,27,4,5,2,3,28,29,8,9,6,7,10,13,30,25,26,23,24,31,11,12,14,19,20,16,17,18,15,21,22,32,34,33,35,36/E:(3,4)(9,10)(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s28;s29;s13d21;s19s23s24;s25s26s30;d22;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:16.8947,2.0995,0;.0014,1.0126,0;;16.2582,1.3282,0;16.5503,3.0384,0;.8727,1.5179,0;.8749,-.5054,0;15.2674,1.4974,0;15.5595,3.2076,0;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;14.913,2.438,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;13.2907,1.8351,0;13.5828,3.5451,0;12.3,2.0043,0;12.592,3.7143,0;8.7119,1.0461,0;9.5743,1.5524,0;7.8496,.5398,0;10.4366,2.0587,0;6.9872,.0335,0;2.604,2.5267,0;13.9272,2.6063,0;11.9457,2.9447,0;2.6275,-1.4979,0;6.1249,-.4729,0;17.3875,2.0153,0;-.4317,1.2625,0;-.4332,-.2496,0;16.4324,.8595,0;16.8702,3.4227,0;.8712,2.0179,0;.876,-1.0054,0;14.9492,1.1117,0;15.3873,3.677,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;13.7255,1.5882,0;13.1227,1.3642,0;13.5805,4.0451,0;14.0749,3.6337,0;12.3036,1.5043,0;11.8084,1.9129,0;12.1586,3.9637,0;12.7614,4.1848,0;8.9651,.6149,0;8.4588,1.4772,0;9.3211,1.9836,0;9.8274,1.1212,0;8.1027,.1086,0;7.5964,.9709,0;10.1835,2.4899,0;10.6898,1.6275,0;7.2404,-.3977,0;6.734,.4646,0;11.623,3.3267,0;
Duplicates	CHEMBL5196277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196277_p7.sdf