CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104423_p0 (4593)

Formula C₂₂H₂₉N₅O

MW 379.5

InChIKey RDQRQIVZYUSFGL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.1168

PSA 60.5

MR 116.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.08231

PM7_Total_Energy_ev -4318.85581

PM7_Electronic_Energy_ev -36729.55786

PM7_Dipole_Debye 9.62406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -1.713

PM7_COSMO_Area_square_ang 430.02

PM7_COSMO_Volue_cubic_ang 478.19

PM7_Electron_Affinity_ev 1.713

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 3.7950485760220487

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]acridine-4-carboxamide

SMILES c1ccc2c(c1)cc3c(n2)c(ccc3NCCN(C)C)C(=O)NCCN(C)C

Canonical_SMILES CN(CCNC(=O)c1ccc(c2c1nc1ccccc1c2)NCCN(C)C)C

InChI 1/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/f/h24H

InChI_3D 1S/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,8,10,9,11,13,12,14,24,25,23,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3s7;d7;d4;d5s8;s9s10;d6s9;s10;;;;;;;s19;s20;s11d12;s13s19;s14s20;s15s16s21;s17s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;4.3415,.5094,0;4.3412,-2.5068,0;7.8021,2.5154,0;6.9335,4.0139,0;4.337,-6.5068,0;6.0691,-6.5086,0;5.2049,2.0109,0;5.2056,-4.0077,0;6.0701,2.5124,0;5.2046,-5.0077,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2067,-3.0077,0;6.9352,3.0139,0;5.2036,-6.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;2.5999,1.0067,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;5.8186,-6.9413,0;6.3195,-6.0758,0;6.5018,-6.759,0;4.9542,2.4435,0;5.4557,1.5783,0;5.7056,-4.0082,0;4.7056,-4.0072,0;6.3208,2.0798,0;5.8193,2.945,0;5.7046,-5.0082,0;4.7046,-5.0072,0;3.9063,1.7586,0;5.6399,-2.7581,0;

Duplicates CHEMBL104423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.sdf

Formula	C₂₂H₂₉N₅O
MW	379.5
InChIKey	RDQRQIVZYUSFGL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.1168
PSA	60.5
MR	116.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.08231
PM7_Total_Energy_ev	-4318.85581
PM7_Electronic_Energy_ev	-36729.55786
PM7_Dipole_Debye	9.62406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-1.713
PM7_COSMO_Area_square_ang	430.02
PM7_COSMO_Volue_cubic_ang	478.19
PM7_Electron_Affinity_ev	1.713
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	3.7950485760220487
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)cc3c(n2)c(ccc3NCCN(C)C)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)c1ccc(c2c1nc1ccccc1c2)NCCN(C)C)C
InChI	1/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/f/h24H
InChI_3D	1S/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,8,10,9,11,13,12,14,24,25,23,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3s7;d7;d4;d5s8;s9s10;d6s9;s10;;;;;;;s19;s20;s11d12;s13s19;s14s20;s15s16s21;s17s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;4.3415,.5094,0;4.3412,-2.5068,0;7.8021,2.5154,0;6.9335,4.0139,0;4.337,-6.5068,0;6.0691,-6.5086,0;5.2049,2.0109,0;5.2056,-4.0077,0;6.0701,2.5124,0;5.2046,-5.0077,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2067,-3.0077,0;6.9352,3.0139,0;5.2036,-6.0077,0;3.4746,-3.0059,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;2.5999,1.0067,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;5.8186,-6.9413,0;6.3195,-6.0758,0;6.5018,-6.759,0;4.9542,2.4435,0;5.4557,1.5783,0;5.7056,-4.0082,0;4.7056,-4.0072,0;6.3208,2.0798,0;5.8193,2.945,0;5.7046,-5.0082,0;4.7046,-5.0072,0;3.9063,1.7586,0;5.6399,-2.7581,0;
Duplicates	CHEMBL104423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p0.sdf