CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11880_p7 (9603)

Formula C₁₈H₂₀N₃O

MW 294.38

InChIKey XBGNERSKEKDZDS-DMJRHHGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 1.6532

PSA 46.43

MR 90.8199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.96091

PM7_Total_Energy_ev -3327.61675

PM7_Electronic_Energy_ev -25307.17715

PM7_Dipole_Debye 14.71313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -4.097

PM7_COSMO_Area_square_ang 324.86

PM7_COSMO_Volue_cubic_ang 360.85

PM7_Electron_Affinity_ev 4.097

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 6.93

PM7_Global_Hardness_ev 3.465

PM7_Global_Softness_ev 0.2886002886002886

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -0.86625

PM7_Electrophilicity_ev 8.25163694083694

OPENEYE_Name 2-(acridine-4-carbonylamino)ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cc3cccc(c3n2)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)c1cccc2c1nc1ccccc1c2)C

InChI 1/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1/fC18H20N3O/h19,21H/q+1

InChI_3D 1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,17,18,8,9,10,11,12,13,14,20,19,21,22/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4s8;s5d8;d6;d7s9;s10s11;s11;;;;s17;s12d13;s14s17;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3412,-2.5068,0;6.2036,-6.0087,0;5.2025,-7.0077,0;5.2056,-4.0077,0;5.2046,-5.0077,0;2.6038,-1.5046,0;5.2067,-3.0077,0;5.2036,-6.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.5999,1.0067,0;6.2041,-5.5087,0;6.2031,-6.5087,0;6.7036,-6.0092,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7046,-5.0082,0;4.7046,-5.0072,0;5.6399,-2.7581,0;4.7036,-6.0072,0;

Duplicates DB11880_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.sdf

Formula	C₁₈H₂₀N₃O
MW	294.38
InChIKey	XBGNERSKEKDZDS-DMJRHHGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	1.6532
PSA	46.43
MR	90.8199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.96091
PM7_Total_Energy_ev	-3327.61675
PM7_Electronic_Energy_ev	-25307.17715
PM7_Dipole_Debye	14.71313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-4.097
PM7_COSMO_Area_square_ang	324.86
PM7_COSMO_Volue_cubic_ang	360.85
PM7_Electron_Affinity_ev	4.097
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	6.93
PM7_Global_Hardness_ev	3.465
PM7_Global_Softness_ev	0.2886002886002886
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-0.86625
PM7_Electrophilicity_ev	8.25163694083694
OPENEYE_Name	2-(acridine-4-carbonylamino)ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc3cccc(c3n2)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1cccc2c1nc1ccccc1c2)C
InChI	1/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1/fC18H20N3O/h19,21H/q+1
InChI_3D	1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,17,18,8,9,10,11,12,13,14,20,19,21,22/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4s8;s5d8;d6;d7s9;s10s11;s11;;;;s17;s12d13;s14s17;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3412,-2.5068,0;6.2036,-6.0087,0;5.2025,-7.0077,0;5.2056,-4.0077,0;5.2046,-5.0077,0;2.6038,-1.5046,0;5.2067,-3.0077,0;5.2036,-6.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;2.5999,1.0067,0;6.2041,-5.5087,0;6.2031,-6.5087,0;6.7036,-6.0092,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.7046,-5.0082,0;4.7046,-5.0072,0;5.6399,-2.7581,0;4.7036,-6.0072,0;
Duplicates	DB11880_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p7.sdf