CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106073 (6368)

Formula C₂₃H₂₁N₃O

MW 355.44

InChIKey OHWUOJBVACHSGL-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 4

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 4.38

logP 5.7353

PSA 54.02

MR 111.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25951

PM7_Total_Energy_ev -3961.44645

PM7_Electronic_Energy_ev -32052.01245

PM7_Dipole_Debye 2.47584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 384.41

PM7_COSMO_Volue_cubic_ang 436.92

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 4.005620378488967

OPENEYE_Name 4-(acridin-9-ylamino)-~{N}-propyl-benzamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C(=O)NCCC

Canonical_SMILES CCCNC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

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

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

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,23,15,18,13,14,16,17,19,20,26,25,24,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;s21;s22;s16d17;s18s19;s20s23;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;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-4.1372,7.1189,0;-3.2698,6.6212,0;-2.4025,6.1236,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5351,5.6259,0;-2.3971,4.1236,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-3.8884,7.5526,0;-4.386,6.6852,0;-4.5709,7.3678,0;-3.5187,6.1876,0;-3.021,7.0549,0;-2.6513,5.6899,0;-2.1536,6.5572,0;3.0289,2.5078,0;-1.1028,5.877,0;

Duplicates CHEMBL106073

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.sdf

Formula	C₂₃H₂₁N₃O
MW	355.44
InChIKey	OHWUOJBVACHSGL-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	4
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	4.38
logP	5.7353
PSA	54.02
MR	111.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25951
PM7_Total_Energy_ev	-3961.44645
PM7_Electronic_Energy_ev	-32052.01245
PM7_Dipole_Debye	2.47584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	384.41
PM7_COSMO_Volue_cubic_ang	436.92
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	4.005620378488967
OPENEYE_Name	4-(acridin-9-ylamino)-~{N}-propyl-benzamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H21N3O/c1-2-15-24-23(27)16-11-13-17(14-12-16)25-22-18-7-3-5-9-20(18)26-21-10-6-4-8-19(21)22/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H21N3O/c1-2-15-24-23(27)16-11-13-17(14-12-16)25-22-18-7-3-5-9-20(18)26-21-10-6-4-8-19(21)22/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,23,15,18,13,14,16,17,19,20,26,25,24,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;s21;s22;s16d17;s18s19;s20s23;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;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-4.1372,7.1189,0;-3.2698,6.6212,0;-2.4025,6.1236,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5351,5.6259,0;-2.3971,4.1236,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-3.8884,7.5526,0;-4.386,6.6852,0;-4.5709,7.3678,0;-3.5187,6.1876,0;-3.021,7.0549,0;-2.6513,5.6899,0;-2.1536,6.5572,0;3.0289,2.5078,0;-1.1028,5.877,0;
Duplicates	CHEMBL106073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106073.sdf