CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110196 (11009)

Formula C₂₃H₂₁N₃O

MW 355.44

InChIKey AQPXGIUIYAOGLH-JAFMVTPMNA-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.7129

PSA 68.01

MR 111.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.03059

PM7_Total_Energy_ev -3961.77123

PM7_Electronic_Energy_ev -31556.69683

PM7_Dipole_Debye 5.61107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -1.576

PM7_COSMO_Area_square_ang 388.3

PM7_COSMO_Volue_cubic_ang 434.59

PM7_Electron_Affinity_ev 1.576

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 3.6013650113722515

OPENEYE_Name 4-[4-(acridin-9-ylamino)phenyl]butanamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC(=O)N

Canonical_SMILES NC(=O)CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H21N3O/c24-22(27)11-5-6-16-12-14-17(15-13-16)25-23-18-7-1-3-9-20(18)26-21-10-4-2-8-19(21)23/h1-4,7-10,12-15H,5-6,11H2,(H2,24,27)(H,25,26)/f/h25H,24H2

InChI_3D 1S/C23H21N3O/c24-22(27)11-5-6-16-12-14-17(15-13-16)25-23-18-7-1-3-9-20(18)26-21-10-4-2-8-19(21)23/h1-4,7-10,12-15H,5-6,11H2,(H2,24,27)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,23,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,25,26,24,27/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(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;s20;s21s22;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;9.3068,6.1548,0;6.7128,4.6479,0;8.4421,5.6525,0;7.5775,5.1502,0;2.6038,-1.5046,0;9.3042,7.1548,0;2.5965,2.2567,0;10.1742,5.6572,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;8.6933,5.2202,0;8.191,6.0849,0;7.3263,5.5826,0;7.8286,4.7179,0;8.8705,7.4037,0;9.7365,7.406,0;2.1628,2.5055,0;

Duplicates CHEMBL110196;CHEMBL3251485_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.sdf

Formula	C₂₃H₂₁N₃O
MW	355.44
InChIKey	AQPXGIUIYAOGLH-JAFMVTPMNA-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.7129
PSA	68.01
MR	111.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.03059
PM7_Total_Energy_ev	-3961.77123
PM7_Electronic_Energy_ev	-31556.69683
PM7_Dipole_Debye	5.61107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-1.576
PM7_COSMO_Area_square_ang	388.3
PM7_COSMO_Volue_cubic_ang	434.59
PM7_Electron_Affinity_ev	1.576
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	3.6013650113722515
OPENEYE_Name	4-[4-(acridin-9-ylamino)phenyl]butanamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC(=O)N
Canonical_SMILES	NC(=O)CCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H21N3O/c24-22(27)11-5-6-16-12-14-17(15-13-16)25-23-18-7-1-3-9-20(18)26-21-10-4-2-8-19(21)23/h1-4,7-10,12-15H,5-6,11H2,(H2,24,27)(H,25,26)/f/h25H,24H2
InChI_3D	1S/C23H21N3O/c24-22(27)11-5-6-16-12-14-17(15-13-16)25-23-18-7-1-3-9-20(18)26-21-10-4-2-8-19(21)23/h1-4,7-10,12-15H,5-6,11H2,(H2,24,27)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,23,21,5,6,9,10,22,7,8,11,12,15,18,13,14,16,17,20,19,25,26,24,27/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(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;s20;s21s22;s16d17;s20;s18s19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;9.3068,6.1548,0;6.7128,4.6479,0;8.4421,5.6525,0;7.5775,5.1502,0;2.6038,-1.5046,0;9.3042,7.1548,0;2.5965,2.2567,0;10.1742,5.6572,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;8.6933,5.2202,0;8.191,6.0849,0;7.3263,5.5826,0;7.8286,4.7179,0;8.8705,7.4037,0;9.7365,7.406,0;2.1628,2.5055,0;
Duplicates	CHEMBL110196;CHEMBL3251485_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110196.sdf