CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105266_p7 (5465)

Formula C₂₀H₁₉N₂O₂

MW 319.38

InChIKey YVKKSHOUZTWVNL-VMSUBMCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 1.2504

PSA 43.51

MR 100.513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.09929

PM7_Total_Energy_ev -3669.67686

PM7_Electronic_Energy_ev -28599.49818

PM7_Dipole_Debye 16.60282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.311

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 335.03

PM7_COSMO_Volue_cubic_ang 381.68

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 11.311

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -7.6435

PM7_Electronigativity_ev 7.6435

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 7.964975085207907

OPENEYE_Name 2-(10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cc3c4c2cccc4C(=O)N(C3=O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c(=O)c2cc3ccccc3c3c2c(c1=O)ccc3)C

InChI 1/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3/p+1/fC20H19N2O2/h21H/q+1

InChI_3D 1S/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,20,19,8,9,10,11,13,14,12,15,16,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14;;;;s19;s15s16s19;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;.0014,1.0126,0;3.473,3.0368,0;.8749,-.5054,0;.8727,1.5179,0;2.604,2.5267,0;4.3484,2.5419,0;2.6248,-.4979,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;5.2458,1.0402,0;4.3788,-.4915,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;-.4332,-.2496,0;-.4317,1.2625,0;3.4689,3.5368,0;.876,-1.0054,0;.8712,2.0179,0;2.1684,2.7721,0;4.7795,2.7952,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.487,-2.3887,0;8.9806,-1.519,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4013,0;7.2413,-.5317,0;8.111,-1.0254,0;

Duplicates CHEMBL105266_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.sdf

Formula	C₂₀H₁₉N₂O₂
MW	319.38
InChIKey	YVKKSHOUZTWVNL-VMSUBMCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	1.2504
PSA	43.51
MR	100.513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.09929
PM7_Total_Energy_ev	-3669.67686
PM7_Electronic_Energy_ev	-28599.49818
PM7_Dipole_Debye	16.60282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.311
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	335.03
PM7_COSMO_Volue_cubic_ang	381.68
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	11.311
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-7.6435
PM7_Electronigativity_ev	7.6435
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	7.964975085207907
OPENEYE_Name	2-(10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc3c4c2cccc4C(=O)N(C3=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3ccccc3c3c2c(c1=O)ccc3)C
InChI	1/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3/p+1/fC20H19N2O2/h21H/q+1
InChI_3D	1S/C20H18N2O2/c1-21(2)10-11-22-19(23)16-9-5-8-15-14-7-4-3-6-13(14)12-17(18(15)16)20(22)24/h3-9,12H,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,20,19,8,9,10,11,13,14,12,15,16,22,21,23,24/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s8;d5s9;s6s10;d11;d7s12;d8s12;s13;s14;;;;s19;s15s16s19;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;.0014,1.0126,0;3.473,3.0368,0;.8749,-.5054,0;.8727,1.5179,0;2.604,2.5267,0;4.3484,2.5419,0;2.6248,-.4979,0;1.7493,.005,0;1.7483,1.0172,0;2.6179,1.524,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;5.2458,1.0402,0;4.3788,-.4915,0;7.3705,-2.3298,0;8.7338,-1.9538,0;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;-.4332,-.2496,0;-.4317,1.2625,0;3.4689,3.5368,0;.876,-1.0054,0;.8712,2.0179,0;2.1684,2.7721,0;4.7795,2.7952,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.487,-2.3887,0;8.9806,-1.519,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4013,0;7.2413,-.5317,0;8.111,-1.0254,0;
Duplicates	CHEMBL105266_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105266_p7.sdf