CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196023_p7 (2538782)

Formula C₂₃H₂₄N₃O₂

MW 374.46

InChIKey NIBUWWIMUNKMDX-UYQRYNEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.1624

PSA 46.87

MR 118.416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.35275

PM7_Total_Energy_ev -4290.28341

PM7_Electronic_Energy_ev -35166.58647

PM7_Dipole_Debye 21.7453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.943

PM7_LUMO_Energy_ev -4.075

PM7_COSMO_Area_square_ang 396.93

PM7_COSMO_Volue_cubic_ang 446.46

PM7_Electron_Affinity_ev 4.075

PM7_Ionization_Energy_ev 10.943

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -7.509

PM7_Electronigativity_ev 7.509

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 8.209825422248107

OPENEYE_Name 11-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]-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)OCC[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)CCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3/p+1/fC23H24N3O2/h26H/q+1

InChI_3D 1S/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,8,17,18,19,20,22,23,6,7,9,14,11,12,13,10,15,16,24,25,26,27,28/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;;s22;s8d15;s17s18s21;s19s20s22;d16;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;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;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.3329,2.1925,0;9.6973,2.7708,0;10.9979,1.2449,0;9.3623,1.8232,0;11.0143,3.8936,0;8.5018,.1695,0;7.6394,-.3368,0;2.604,2.5267,0;10.681,2.9508,0;10.0109,1.0556,0;2.6275,-1.4979,0;6.7771,-.8431,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.65,2.5791,0;11.7684,1.9469,0;9.2042,2.8535,0;9.6936,3.2708,0;11.4912,1.1636,0;11.0044,.7449,0;9.043,1.4384,0;8.9275,2.07,0;10.5429,4.0603,0;11.4857,3.7269,0;11.181,4.365,0;8.2486,.6007,0;8.755,-.2617,0;7.8926,-.768,0;7.3863,.0944,0;10.1872,.5876,0;

Duplicates CHEMBL5196023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.sdf

Formula	C₂₃H₂₄N₃O₂
MW	374.46
InChIKey	NIBUWWIMUNKMDX-UYQRYNEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.1624
PSA	46.87
MR	118.416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.35275
PM7_Total_Energy_ev	-4290.28341
PM7_Electronic_Energy_ev	-35166.58647
PM7_Dipole_Debye	21.7453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.943
PM7_LUMO_Energy_ev	-4.075
PM7_COSMO_Area_square_ang	396.93
PM7_COSMO_Volue_cubic_ang	446.46
PM7_Electron_Affinity_ev	4.075
PM7_Ionization_Energy_ev	10.943
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-7.509
PM7_Electronigativity_ev	7.509
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	8.209825422248107
OPENEYE_Name	11-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]-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)OCC[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3/p+1/fC23H24N3O2/h26H/q+1
InChI_3D	1S/C23H23N3O2/c1-25-8-10-26(11-9-25)12-13-28-17-14-16-6-7-24-22-18-4-2-3-5-19(18)23(27)20(15-17)21(16)22/h2-7,14-15H,8-13H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,8,17,18,19,20,22,23,6,7,9,14,11,12,13,10,15,16,24,25,26,27,28/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;;s22;s8d15;s17s18s21;s19s20s22;d16;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;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;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.3329,2.1925,0;9.6973,2.7708,0;10.9979,1.2449,0;9.3623,1.8232,0;11.0143,3.8936,0;8.5018,.1695,0;7.6394,-.3368,0;2.604,2.5267,0;10.681,2.9508,0;10.0109,1.0556,0;2.6275,-1.4979,0;6.7771,-.8431,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;11.65,2.5791,0;11.7684,1.9469,0;9.2042,2.8535,0;9.6936,3.2708,0;11.4912,1.1636,0;11.0044,.7449,0;9.043,1.4384,0;8.9275,2.07,0;10.5429,4.0603,0;11.4857,3.7269,0;11.181,4.365,0;8.2486,.6007,0;8.755,-.2617,0;7.8926,-.768,0;7.3863,.0944,0;10.1872,.5876,0;
Duplicates	CHEMBL5196023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196023_p7.sdf