CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104900_p0 (5088)

Formula C₂₂H₂₉N₅O₂

MW 395.5

InChIKey JQDFTSQWANVBNH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.4101

PSA 80.47

MR 119.011

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.24508

PM7_Total_Energy_ev -4615.31972

PM7_Electronic_Energy_ev -39779.84383

PM7_Dipole_Debye 2.9351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 435.5

PM7_COSMO_Volue_cubic_ang 492.09

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.65899405531145

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]-9-oxo-10~{H}-acridine-4-carboxamide

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)c(ccc3NCCN(C)C)C(=O)NCCN(C)C

Canonical_SMILES CN(CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCCN(C)C)C

InChI 1/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H

InChI_3D 1S/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,9,10,12,8,11,13,14,24,25,23,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s4;d5s7;s8d9;s6d8;s7s8;s9;;;;;;;s19;s20;s10s11;s12s19;s14s20;s15s16s21;s17s18s22;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;2.6012,.5067,0;4.3412,-2.5068,0;6.9335,4.0139,0;7.8021,2.5154,0;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;2.5985,1.5067,0;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;6.4335,4.013,0;7.4335,4.0148,0;6.9327,4.5139,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;6.3195,-6.0758,0;5.8186,-6.9413,0;6.5018,-6.759,0;4.9542,2.4435,0;5.4557,1.5783,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.8193,2.945,0;6.3208,2.0798,0;5.7046,-5.0082,0;4.7046,-5.0072,0;2.6033,-2.0046,0;3.9063,1.7586,0;5.6399,-2.7581,0;

Duplicates CHEMBL104900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.sdf

Formula	C₂₂H₂₉N₅O₂
MW	395.5
InChIKey	JQDFTSQWANVBNH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.4101
PSA	80.47
MR	119.011
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.24508
PM7_Total_Energy_ev	-4615.31972
PM7_Electronic_Energy_ev	-39779.84383
PM7_Dipole_Debye	2.9351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	435.5
PM7_COSMO_Volue_cubic_ang	492.09
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.65899405531145
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]-9-oxo-10~{H}-acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)c(ccc3NCCN(C)C)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCCN(C)C)C
InChI	1/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H
InChI_3D	1S/C22H29N5O2/c1-26(2)13-11-23-18-10-9-16(22(29)24-12-14-27(3)4)20-19(18)21(28)15-7-5-6-8-17(15)25-20/h5-10,23H,11-14H2,1-4H3,(H,24,29)(H,25,28)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,9,10,12,8,11,13,14,24,25,23,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;;s4;d5s7;s8d9;s6d8;s7s8;s9;;;;;;;s19;s20;s10s11;s12s19;s14s20;s15s16s21;s17s18s22;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;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;2.6012,.5067,0;4.3412,-2.5068,0;6.9335,4.0139,0;7.8021,2.5154,0;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;2.5985,1.5067,0;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;6.4335,4.013,0;7.4335,4.0148,0;6.9327,4.5139,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;6.3195,-6.0758,0;5.8186,-6.9413,0;6.5018,-6.759,0;4.9542,2.4435,0;5.4557,1.5783,0;4.7056,-4.0072,0;5.7056,-4.0082,0;5.8193,2.945,0;6.3208,2.0798,0;5.7046,-5.0082,0;4.7046,-5.0072,0;2.6033,-2.0046,0;3.9063,1.7586,0;5.6399,-2.7581,0;
Duplicates	CHEMBL104900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104900_p0.sdf