CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197520_p0_t0 (2540395)

Formula C₂₆H₂₃N₃O₃

MW 425.49

InChIKey HNTLXMYBTDFPOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.878

PSA 65.78

MR 131.976

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.30809

PM7_Total_Energy_ev -4945.40237

PM7_Electronic_Energy_ev -43893.35081

PM7_Dipole_Debye 6.21106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -2.086

PM7_COSMO_Area_square_ang 417.84

PM7_COSMO_Volue_cubic_ang 494.87

PM7_Electron_Affinity_ev 2.086

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 4.419542868767569

OPENEYE_Name 20-oxido-10-[2-(1-piperidyl)ethyl]-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCN4CCCCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCN1CCCCC1

InChI 1/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2

InChI_3D 1S/C26H33N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2,4,8,10,18-19,21-22,32H,1,3,5-7,9,11-16H2

AuxInfo 1/0/N:20,1,2,3,4,21,22,5,6,7,8,23,24,26,25,9,10,11,12,15,16,14,13,17,18,19,29,27,28,31,32,30/E:(6,7)(12,13)/CRV:29.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;s20;s20;s21;s22;;s25;s15s17s25;d9s16;s23s24s26;s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-5.2484,4.0004,0;-4.3787,3.5067,0;-6.1137,3.4992,0;-4.3743,2.5015,0;-6.1093,2.494,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-5.571,4.3824,0;-4.929,4.3852,0;-4.2106,3.9777,0;-3.8858,3.4225,0;-6.6058,3.4107,0;-6.2858,3.9686,0;-3.8825,2.5915,0;-4.1994,2.0331,0;-6.2801,2.0241,0;-6.6019,2.5796,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;

Duplicates CHEMBL5197520_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.sdf

Formula	C₂₆H₂₃N₃O₃
MW	425.49
InChIKey	HNTLXMYBTDFPOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.878
PSA	65.78
MR	131.976
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.30809
PM7_Total_Energy_ev	-4945.40237
PM7_Electronic_Energy_ev	-43893.35081
PM7_Dipole_Debye	6.21106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-2.086
PM7_COSMO_Area_square_ang	417.84
PM7_COSMO_Volue_cubic_ang	494.87
PM7_Electron_Affinity_ev	2.086
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	4.419542868767569
OPENEYE_Name	20-oxido-10-[2-(1-piperidyl)ethyl]-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCN4CCCCC4)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	ON1CC2C(C3C1CCCC3)C(=O)c1c(C2=O)c2ccccc2n1CCN1CCCCC1
InChI	1/C26H23N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2-5,8-11,16H,1,6-7,12-15H2
InChI_3D	1S/C26H33N3O3/c30-25-19-16-29(32)21-11-5-3-9-18(21)22(19)26(31)24-23(25)17-8-2-4-10-20(17)28(24)15-14-27-12-6-1-7-13-27/h2,4,8,10,18-19,21-22,32H,1,3,5-7,9,11-16H2
AuxInfo	1/0/N:20,1,2,3,4,21,22,5,6,7,8,23,24,26,25,9,10,11,12,15,16,14,13,17,18,19,29,27,28,31,32,30/E:(6,7)(12,13)/CRV:29.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;s20;s20;s21;s22;;s25;s15s17s25;d9s16;s23s24s26;s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-5.2484,4.0004,0;-4.3787,3.5067,0;-6.1137,3.4992,0;-4.3743,2.5015,0;-6.1093,2.494,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-5.571,4.3824,0;-4.929,4.3852,0;-4.2106,3.9777,0;-3.8858,3.4225,0;-6.6058,3.4107,0;-6.2858,3.9686,0;-3.8825,2.5915,0;-4.1994,2.0331,0;-6.2801,2.0241,0;-6.6019,2.5796,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;
Duplicates	CHEMBL5197520_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197520_p0_t0.sdf