CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105503_p7 (5709)

Formula C₂₀H₁₉N₂O₃

MW 335.38

InChIKey TTYJHZMMSSJLMK-LDDAAQOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 0.956

PSA 63.74

MR 102.536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.53224

PM7_Total_Energy_ev -3965.1458

PM7_Electronic_Energy_ev -30963.3048

PM7_Dipole_Debye 16.01184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.06

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 343.35

PM7_COSMO_Volue_cubic_ang 392.08

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.06

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -7.4705

PM7_Electronigativity_ev 7.4705

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 7.773836223708037

OPENEYE_Name 2-(6-hydroxy-10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)ethyl-dimethyl-ammonium

SMILES c1cc2c3cccc(c3cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C)O

Canonical_SMILES C[NH+](CCn1c(=O)c2cc3c(O)cccc3c3c2c(c1=O)ccc3)C

InChI 1/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-3-6-13-12-5-4-8-17(23)15(12)11-16(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3/p+1/fC20H19N2O3/h21H/q+1

InChI_3D 1S/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-3-6-13-12-5-4-8-17(23)15(12)11-16(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,4,3,5,6,20,19,7,9,8,12,10,13,14,11,15,16,22,21,25,23,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s22;/rC:3.473,3.0368,0;.0014,1.0126,0;2.604,2.5267,0;.8727,1.5179,0;4.3484,2.5419,0;;2.6248,-.4979,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8749,-.5054,0;5.2458,1.0402,0;4.3788,-.4915,0;8.3578,-.5905,0;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;.8772,-1.5054,0;3.4689,3.5368,0;-.4317,1.2625,0;2.1684,2.7721,0;.8712,2.0179,0;4.7795,2.7952,0;-.4332,-.2496,0;2.6261,-.9979,0;8.7927,-.8374,0;7.923,-.3437,0;8.6047,-.1557,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;1.3107,-1.7544,0;7.6173,-1.895,0;

Duplicates CHEMBL105503_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.sdf

Formula	C₂₀H₁₉N₂O₃
MW	335.38
InChIKey	TTYJHZMMSSJLMK-LDDAAQOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	0.956
PSA	63.74
MR	102.536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.53224
PM7_Total_Energy_ev	-3965.1458
PM7_Electronic_Energy_ev	-30963.3048
PM7_Dipole_Debye	16.01184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.06
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	343.35
PM7_COSMO_Volue_cubic_ang	392.08
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.06
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-7.4705
PM7_Electronigativity_ev	7.4705
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	7.773836223708037
OPENEYE_Name	2-(6-hydroxy-10,12-dioxo-11-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaen-11-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2c3cccc(c3cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C)O
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3c(O)cccc3c3c2c(c1=O)ccc3)C
InChI	1/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-3-6-13-12-5-4-8-17(23)15(12)11-16(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3/p+1/fC20H19N2O3/h21H/q+1
InChI_3D	1S/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-3-6-13-12-5-4-8-17(23)15(12)11-16(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,4,3,5,6,20,19,7,9,8,12,10,13,14,11,15,16,22,21,25,23,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s17s18s20;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s22;/rC:3.473,3.0368,0;.0014,1.0126,0;2.604,2.5267,0;.8727,1.5179,0;4.3484,2.5419,0;;2.6248,-.4979,0;2.6179,1.524,0;1.7483,1.0172,0;1.7493,.005,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8749,-.5054,0;5.2458,1.0402,0;4.3788,-.4915,0;8.3578,-.5905,0;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;.8772,-1.5054,0;3.4689,3.5368,0;-.4317,1.2625,0;2.1684,2.7721,0;.8712,2.0179,0;4.7795,2.7952,0;-.4332,-.2496,0;2.6261,-.9979,0;8.7927,-.8374,0;7.923,-.3437,0;8.6047,-.1557,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;1.3107,-1.7544,0;7.6173,-1.895,0;
Duplicates	CHEMBL105503_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105503_p7.sdf