CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11880_p0 (9602)

Formula C₁₈H₁₉N₃O

MW 293.37

InChIKey XBGNERSKEKDZDS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0703

PSA 45.23

MR 89.5622

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.85063

PM7_Total_Energy_ev -3320.20819

PM7_Electronic_Energy_ev -24778.0949

PM7_Dipole_Debye 5.75535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -1.999

PM7_COSMO_Area_square_ang 326.8

PM7_COSMO_Volue_cubic_ang 358.64

PM7_Electron_Affinity_ev 1.999

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 4.2528734446130505

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]acridine-4-carboxamide

SMILES c1ccc2c(c1)cc3cccc(c3n2)C(=O)NCCN(C)C

Canonical_SMILES CN(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)/f/h19H

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)

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:41nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/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;6.0691,-6.5086,0;4.337,-6.5068,0;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;6.3195,-6.0758,0;5.8186,-6.9413,0;6.5018,-6.759,0;4.5866,-6.9401,0;4.0875,-6.0735,0;3.9038,-6.7564,0;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;

Duplicates DB11880_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.sdf

Formula	C₁₈H₁₉N₃O
MW	293.37
InChIKey	XBGNERSKEKDZDS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0703
PSA	45.23
MR	89.5622
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.85063
PM7_Total_Energy_ev	-3320.20819
PM7_Electronic_Energy_ev	-24778.0949
PM7_Dipole_Debye	5.75535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-1.999
PM7_COSMO_Area_square_ang	326.8
PM7_COSMO_Volue_cubic_ang	358.64
PM7_Electron_Affinity_ev	1.999
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	4.2528734446130505
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]acridine-4-carboxamide
SMILES	c1ccc2c(c1)cc3cccc(c3n2)C(=O)NCCN(C)C
Canonical_SMILES	CN(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)/f/h19H
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)
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:41nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/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;/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;6.0691,-6.5086,0;4.337,-6.5068,0;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;6.3195,-6.0758,0;5.8186,-6.9413,0;6.5018,-6.759,0;4.5866,-6.9401,0;4.0875,-6.0735,0;3.9038,-6.7564,0;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;
Duplicates	DB11880_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11880_p0.sdf