CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105443_p7_t0 (5649)

Formula C₂₀H₁₉N₂O₃

MW 335.38

InChIKey XBPGFTUHTBOUDQ-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 82.09479

PM7_Total_Energy_ev -3964.946

PM7_Electronic_Energy_ev -30961.44458

PM7_Dipole_Debye 17.11548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 342.73

PM7_COSMO_Volue_cubic_ang 391.6

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -7.5085

PM7_Electronigativity_ev 7.5085

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 8.099062239620745

OPENEYE_Name 2-(3-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 c1cc2c3c(cccc3O)cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)O)C

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

AuxInfo 1/1/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,22,21,25,23,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;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;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;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;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4014,0;7.2413,-.5317,0;.4359,2.7666,0;8.111,-1.0254,0;

Duplicates CHEMBL105443_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.sdf

Formula	C₂₀H₁₉N₂O₃
MW	335.38
InChIKey	XBPGFTUHTBOUDQ-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	82.09479
PM7_Total_Energy_ev	-3964.946
PM7_Electronic_Energy_ev	-30961.44458
PM7_Dipole_Debye	17.11548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	342.73
PM7_COSMO_Volue_cubic_ang	391.6
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-7.5085
PM7_Electronigativity_ev	7.5085
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	8.099062239620745
OPENEYE_Name	2-(3-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	c1cc2c3c(cccc3O)cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3cccc(c3c3c2c(c1=O)ccc3)O)C
InChI	1/C20H18N2O3/c1-21(2)9-10-22-19(24)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(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)14-7-4-6-13-17-12(5-3-8-16(17)23)11-15(18(13)14)20(22)25/h3-8,11,23H,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,2,1,4,3,5,6,20,19,7,8,9,12,13,14,10,11,15,16,22,21,25,23,24/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s4d7;s3;s8d9;s9;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;;2.604,2.5267,0;.8749,-.5054,0;4.3484,2.5419,0;.0014,1.0126,0;2.6248,-.4979,0;1.7493,.005,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;.8727,1.5179,0;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;.8697,2.5179,0;3.4689,3.5368,0;-.4332,-.2496,0;2.1684,2.7721,0;.876,-1.0054,0;4.7795,2.7952,0;-.4317,1.2625,0;2.6261,-.9979,0;6.9357,-2.083,0;7.8053,-2.5767,0;7.1237,-2.7647,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;6.7477,-1.4014,0;7.2413,-.5317,0;.4359,2.7666,0;8.111,-1.0254,0;
Duplicates	CHEMBL105443_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105443_p7_t0.sdf