CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186673_p7 (2528541)

Formula C₂₇H₂₉N₂O₄

MW 445.54

InChIKey LLDHGHAQWQSSPB-YTELRTINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.6569

PSA 67.35

MR 128.967

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.03231

PM7_Total_Energy_ev -5252.02278

PM7_Electronic_Energy_ev -49212.3062

PM7_Dipole_Debye 13.21479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 445.88

PM7_COSMO_Volue_cubic_ang 537.52

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -7.168

PM7_Electronigativity_ev 7.168

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 6.8107401908801695

OPENEYE_Name (~{E})-~{N}-[(1~{S},3~{R},4~{R},12~{R},13~{R})-3-(cyclopropylmethyl)-9-hydroxy-11-oxa-3-azoniapentacyclo[8.6.1.0^{1,12}.0^{4,16}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-13-yl]-3-(3-furyl)-~{N}-methyl-prop-2-enamide

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35C[NH+]4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)O

Canonical_SMILES CN([C@@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@H+](C3)CC2CC2)ccc1O)C(=O)/C=C/c1ccoc1

InChI 1/C27H28N2O4/c1-28(23(31)9-4-17-10-11-32-14-17)20-7-6-19-21-12-18-5-8-22(30)25-24(18)27(19,26(20)33-25)15-29(21)13-16-2-3-16/h4-6,8-11,14,16,20-21,26,30H,2-3,7,12-13,15H2,1H3/p+1/fC27H29N2O4/h29H/q+1

InChI_3D 1S/C27H28N2O4/c1-28(23(31)9-4-17-10-11-32-14-17)20-7-6-19-21-12-18-5-8-22(30)25-24(18)27(19,26(20)33-25)15-29(21)13-16-2-3-16/h4-6,8-11,14,16,20-21,26,30H,2-3,7,12-13,15H2,1H3/p+1/b9-4+/t20-,21-,26+,27+/m1/s1

AuxInfo 1/1/N:26,18,19,13,1,11,17,2,14,3,4,16,27,5,20,22,6,7,12,23,21,10,15,8,9,24,25,29,28,33,30,31,32/E:(2,3)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s12s16;s18s19;s17;s23;s8s12s20s24;;s22;s20s21s27;s15s23s26;d15;s4s5;s9s24;s10;s1;s2;s3;s4;s5;s11;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s33;s28;/rC:4.2213,-2.5867,0;3.5258,-3.3052,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.1913,-2.8298,0;5.4658,-3.7914,0;4.7703,-4.5099,0;3.8003,-4.2668,0;6.8569,-2.3544,0;7.1313,-3.316,0;1.5883,-.8097,0;2.583,-.7064,0;3.1698,-1.5161,0;5.8869,-2.1113,0;5.8869,-2.1113,0;10.9625,-7.0788,0;11.862,-6.6418,0;6.6385,-5.1925,0;6.8569,-2.3544,0;11.0329,-6.0794,0;5.1913,-2.8298,0;6.2237,-5.221,0;6.3641,-4.2309,0;4.5723,-.4997,0;9.3354,-5.654,0;7.6379,-5.2286,0;4.1644,-1.4128,0;2.7619,-2.4292,0;.5008,1.5426,0;5.2387,-5.3934,0;3.1047,-4.9853,0;4.0841,-2.1059,0;3.0408,-3.1837,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.2046,-1.9952,0;1.3844,-1.2663,0;2.7869,-.2499,0;5.4727,-1.8312,0;6.0908,-1.6548,0;5.4727,-1.8312,0;6.0908,-1.6548,0;11.0998,-7.5596,0;10.4652,-7.1306,0;12.2102,-6.283,0;12.1551,-7.0469,0;6.6728,-5.6913,0;6.146,-5.2787,0;6.7706,-1.8619,0;11.2372,-5.623,0;4.7417,-3.0485,0;6.6173,-5.5293,0;5.0288,-.7037,0;4.1157,-.2958,0;4.7762,-.0432,0;9.2138,-6.139,0;9.4569,-5.169,0;3.242,-5.4661,0;7.5677,-5.7236,0;

Duplicates CHEMBL5186673_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.sdf

Formula	C₂₇H₂₉N₂O₄
MW	445.54
InChIKey	LLDHGHAQWQSSPB-YTELRTINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.6569
PSA	67.35
MR	128.967
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.03231
PM7_Total_Energy_ev	-5252.02278
PM7_Electronic_Energy_ev	-49212.3062
PM7_Dipole_Debye	13.21479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	445.88
PM7_COSMO_Volue_cubic_ang	537.52
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-7.168
PM7_Electronigativity_ev	7.168
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	6.8107401908801695
OPENEYE_Name	(~{E})-~{N}-[(1~{S},3~{R},4~{R},12~{R},13~{R})-3-(cyclopropylmethyl)-9-hydroxy-11-oxa-3-azoniapentacyclo[8.6.1.0^{1,12}.0^{4,16}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-13-yl]-3-(3-furyl)-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35C[NH+]4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)O
Canonical_SMILES	CN([C@@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@H+](C3)CC2CC2)ccc1O)C(=O)/C=C/c1ccoc1
InChI	1/C27H28N2O4/c1-28(23(31)9-4-17-10-11-32-14-17)20-7-6-19-21-12-18-5-8-22(30)25-24(18)27(19,26(20)33-25)15-29(21)13-16-2-3-16/h4-6,8-11,14,16,20-21,26,30H,2-3,7,12-13,15H2,1H3/p+1/fC27H29N2O4/h29H/q+1
InChI_3D	1S/C27H28N2O4/c1-28(23(31)9-4-17-10-11-32-14-17)20-7-6-19-21-12-18-5-8-22(30)25-24(18)27(19,26(20)33-25)15-29(21)13-16-2-3-16/h4-6,8-11,14,16,20-21,26,30H,2-3,7,12-13,15H2,1H3/p+1/b9-4+/t20-,21-,26+,27+/m1/s1
AuxInfo	1/1/N:26,18,19,13,1,11,17,2,14,3,4,16,27,5,20,22,6,7,12,23,21,10,15,8,9,24,25,29,28,33,30,31,32/E:(2,3)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s12s16;s18s19;s17;s23;s8s12s20s24;;s22;s20s21s27;s15s23s26;d15;s4s5;s9s24;s10;s1;s2;s3;s4;s5;s11;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s33;s28;/rC:4.2213,-2.5867,0;3.5258,-3.3052,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.1913,-2.8298,0;5.4658,-3.7914,0;4.7703,-4.5099,0;3.8003,-4.2668,0;6.8569,-2.3544,0;7.1313,-3.316,0;1.5883,-.8097,0;2.583,-.7064,0;3.1698,-1.5161,0;5.8869,-2.1113,0;5.8869,-2.1113,0;10.9625,-7.0788,0;11.862,-6.6418,0;6.6385,-5.1925,0;6.8569,-2.3544,0;11.0329,-6.0794,0;5.1913,-2.8298,0;6.2237,-5.221,0;6.3641,-4.2309,0;4.5723,-.4997,0;9.3354,-5.654,0;7.6379,-5.2286,0;4.1644,-1.4128,0;2.7619,-2.4292,0;.5008,1.5426,0;5.2387,-5.3934,0;3.1047,-4.9853,0;4.0841,-2.1059,0;3.0408,-3.1837,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;7.2046,-1.9952,0;1.3844,-1.2663,0;2.7869,-.2499,0;5.4727,-1.8312,0;6.0908,-1.6548,0;5.4727,-1.8312,0;6.0908,-1.6548,0;11.0998,-7.5596,0;10.4652,-7.1306,0;12.2102,-6.283,0;12.1551,-7.0469,0;6.6728,-5.6913,0;6.146,-5.2787,0;6.7706,-1.8619,0;11.2372,-5.623,0;4.7417,-3.0485,0;6.6173,-5.5293,0;5.0288,-.7037,0;4.1157,-.2958,0;4.7762,-.0432,0;9.2138,-6.139,0;9.4569,-5.169,0;3.242,-5.4661,0;7.5677,-5.7236,0;
Duplicates	CHEMBL5186673_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186673_p7.sdf