CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106020 (6305)

Formula C₂₃H₂₁N₃O

MW 355.44

InChIKey DRLVWOSRLVHEKF-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

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 4.41

logP 6.0162

PSA 54.02

MR 112.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.83252

PM7_Total_Energy_ev -3961.52562

PM7_Electronic_Energy_ev -31717.74305

PM7_Dipole_Debye 5.68441

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 387.73

PM7_COSMO_Volue_cubic_ang 434.48

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 3.686593652769135

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]butanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)CCC

Canonical_SMILES CCCC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H21N3O/c1-2-7-22(27)24-16-12-14-17(15-13-16)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15H,2,7H2,1H3,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H21N3O/c1-2-7-22(27)24-16-12-14-17(15-13-16)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15H,2,7H2,1H3,(H,24,27)(H,25,26)

AuxInfo 1/1/N:21,23,1,2,3,4,22,5,6,7,8,11,12,9,10,18,17,13,14,15,16,20,19,26,25,24,27/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21s22;s15d16;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.5351,5.6259,0;-4.1372,7.1189,0;-2.4025,6.1236,0;-3.2698,6.6212,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5324,4.6259,0;-.6704,6.1282,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;-3.8884,7.5526,0;-4.386,6.6852,0;-4.5709,7.3678,0;-2.1536,6.5572,0;-2.6513,5.6899,0;-3.5187,6.1876,0;-3.021,7.0549,0;3.0289,2.5078,0;-1.9648,4.3747,0;

Duplicates CHEMBL106020

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.sdf

Formula	C₂₃H₂₁N₃O
MW	355.44
InChIKey	DRLVWOSRLVHEKF-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
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	4.41
logP	6.0162
PSA	54.02
MR	112.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.83252
PM7_Total_Energy_ev	-3961.52562
PM7_Electronic_Energy_ev	-31717.74305
PM7_Dipole_Debye	5.68441
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	387.73
PM7_COSMO_Volue_cubic_ang	434.48
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	3.686593652769135
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]butanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)CCC
Canonical_SMILES	CCCC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H21N3O/c1-2-7-22(27)24-16-12-14-17(15-13-16)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15H,2,7H2,1H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H21N3O/c1-2-7-22(27)24-16-12-14-17(15-13-16)25-23-18-8-3-5-10-20(18)26-21-11-6-4-9-19(21)23/h3-6,8-15H,2,7H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,23,1,2,3,4,22,5,6,7,8,11,12,9,10,18,17,13,14,15,16,20,19,26,25,24,27/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s21s22;s15d16;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.5351,5.6259,0;-4.1372,7.1189,0;-2.4025,6.1236,0;-3.2698,6.6212,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5324,4.6259,0;-.6704,6.1282,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;-3.8884,7.5526,0;-4.386,6.6852,0;-4.5709,7.3678,0;-2.1536,6.5572,0;-2.6513,5.6899,0;-3.5187,6.1876,0;-3.021,7.0549,0;3.0289,2.5078,0;-1.9648,4.3747,0;
Duplicates	CHEMBL106020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106020.sdf