CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105035_p7 (5241)

Formula C₂₁H₂₁N₂O₃

MW 349.41

InChIKey OJEGFDLAYUPGOR-ANNDEONMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 2.85

logP 1.259

PSA 52.74

MR 107.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.94641

PM7_Total_Energy_ev -4114.68128

PM7_Electronic_Energy_ev -33085.49987

PM7_Dipole_Debye 16.64604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.861

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 362.39

PM7_COSMO_Volue_cubic_ang 413.74

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.861

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -7.3455

PM7_Electronigativity_ev 7.3455

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 7.6740677357417155

OPENEYE_Name 2-(6-methoxy-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)OC

Canonical_SMILES COc1cccc2c1cc1c(=O)n(CC[NH+](C)C)c(=O)c3c1c2ccc3

InChI 1/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3/p+1/fC21H21N2O3/h22H/q+1

InChI_3D 1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,1,2,4,3,5,6,21,20,7,9,8,12,10,13,14,11,15,16,23,22,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;;s20;s15s16s20;s17s18s21;d15;d16;s14s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/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;1.746,-2.7534,0;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;.8789,-2.2554,0;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;1.995,-2.3199,0;1.497,-3.187,0;2.1796,-3.0025,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;7.6173,-1.895,0;

Duplicates CHEMBL105035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.sdf

Formula	C₂₁H₂₁N₂O₃
MW	349.41
InChIKey	OJEGFDLAYUPGOR-ANNDEONMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	2.85
logP	1.259
PSA	52.74
MR	107.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.94641
PM7_Total_Energy_ev	-4114.68128
PM7_Electronic_Energy_ev	-33085.49987
PM7_Dipole_Debye	16.64604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.861
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	362.39
PM7_COSMO_Volue_cubic_ang	413.74
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.861
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-7.3455
PM7_Electronigativity_ev	7.3455
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	7.6740677357417155
OPENEYE_Name	2-(6-methoxy-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)OC
Canonical_SMILES	COc1cccc2c1cc1c(=O)n(CC[NH+](C)C)c(=O)c3c1c2ccc3
InChI	1/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3/p+1/fC21H21N2O3/h22H/q+1
InChI_3D	1S/C21H20N2O3/c1-22(2)10-11-23-20(24)15-8-4-7-14-13-6-5-9-18(26-3)16(13)12-17(19(14)15)21(23)25/h4-9,12H,10-11H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,1,2,4,3,5,6,21,20,7,9,8,12,10,13,14,11,15,16,23,22,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;;s20;s15s16s20;s17s18s21;d15;d16;s14s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/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;1.746,-2.7534,0;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;.8789,-2.2554,0;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;1.995,-2.3199,0;1.497,-3.187,0;2.1796,-3.0025,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;7.6173,-1.895,0;
Duplicates	CHEMBL105035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105035_p7.sdf