CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104820_p7 (5021)

Formula C₂₀H₂₀N₃O₂

MW 334.4

InChIKey MHUGEHQTARFYKA-NMHAENLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.4138

PSA 69.53

MR 104.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.49265

PM7_Total_Energy_ev -3869.68871

PM7_Electronic_Energy_ev -30834.145

PM7_Dipole_Debye 17.21902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 346.94

PM7_COSMO_Volue_cubic_ang 396.05

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 6.652

PM7_Global_Hardness_ev 3.326

PM7_Global_Softness_ev 0.30066145520144316

PM7_Chemical_Potential_ev -7.184

PM7_Electronigativity_ev 7.184

PM7_Back_Donation_Energy_ev -0.8315

PM7_Electrophilicity_ev 7.758547203848466

OPENEYE_Name 2-(6-amino-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)N

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

InChI 1/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3/p+1/fC20H20N3O2/h22H/q+1

InChI_3D 1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,4,3,5,6,20,19,7,9,8,12,10,13,14,11,15,16,22,23,21,24,25/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s14;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;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;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;.8772,-1.5054,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;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;.4447,-1.7564,0;7.6173,-1.895,0;

Duplicates CHEMBL104820_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.sdf

Formula	C₂₀H₂₀N₃O₂
MW	334.4
InChIKey	MHUGEHQTARFYKA-NMHAENLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.4138
PSA	69.53
MR	104.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.49265
PM7_Total_Energy_ev	-3869.68871
PM7_Electronic_Energy_ev	-30834.145
PM7_Dipole_Debye	17.21902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	346.94
PM7_COSMO_Volue_cubic_ang	396.05
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	6.652
PM7_Global_Hardness_ev	3.326
PM7_Global_Softness_ev	0.30066145520144316
PM7_Chemical_Potential_ev	-7.184
PM7_Electronigativity_ev	7.184
PM7_Back_Donation_Energy_ev	-0.8315
PM7_Electrophilicity_ev	7.758547203848466
OPENEYE_Name	2-(6-amino-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)N
Canonical_SMILES	C[NH+](CCn1c(=O)c2cc3c(N)cccc3c3c2c(c1=O)ccc3)C
InChI	1/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3/p+1/fC20H20N3O2/h22H/q+1
InChI_3D	1S/C20H19N3O2/c1-22(2)9-10-23-19(24)14-7-3-6-13-12-5-4-8-17(21)15(12)11-16(18(13)14)20(23)25/h3-8,11H,9-10,21H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,4,3,5,6,20,19,7,9,8,12,10,13,14,11,15,16,22,23,21,24,25/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4d8;d7s9;s8;d5s11;s7d11;d6s10;s12;s13;;;;s19;s15s16s19;s14;s17s18s20;d15;d16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;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;6.1249,-.4729,0;6.9945,-.9665,0;5.2552,.0208,0;.8772,-1.5054,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;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;.4447,-1.7564,0;7.6173,-1.895,0;
Duplicates	CHEMBL104820_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104820_p7.sdf