CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110840 (11733)

Formula C₂₁H₁₈N₄O

MW 342.4

InChIKey NIUNXSHUSNJFOD-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 5.3994

PSA 80.04

MR 107.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.62782

PM7_Total_Energy_ev -3861.62651

PM7_Electronic_Energy_ev -30200.63362

PM7_Dipole_Debye 1.54368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.732

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 362.29

PM7_COSMO_Volue_cubic_ang 403.97

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 7.732

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 3.4177507219637415

OPENEYE_Name ~{N}-[9-(4-aminoanilino)acridin-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N

Canonical_SMILES CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N)cccc1

InChI 1/C21H18N4O/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(22)7-9-15/h2-12H,22H2,1H3,(H,23,26)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H18N4O/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(22)7-9-15/h2-12H,22H2,1H3,(H,23,26)(H,24,25)

AuxInfo 1/1/N:21,1,2,3,5,7,8,9,10,6,4,11,20,16,17,18,12,13,14,15,19,23,25,24,22,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s14d15;s16;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9489,-.0071,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL110840;CHEMBL1202985_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.sdf

Formula	C₂₁H₁₈N₄O
MW	342.4
InChIKey	NIUNXSHUSNJFOD-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	5.3994
PSA	80.04
MR	107.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.62782
PM7_Total_Energy_ev	-3861.62651
PM7_Electronic_Energy_ev	-30200.63362
PM7_Dipole_Debye	1.54368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.732
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	362.29
PM7_COSMO_Volue_cubic_ang	403.97
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	7.732
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	3.4177507219637415
OPENEYE_Name	~{N}-[9-(4-aminoanilino)acridin-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)N
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N)cccc1
InChI	1/C21H18N4O/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(22)7-9-15/h2-12H,22H2,1H3,(H,23,26)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H18N4O/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(22)7-9-15/h2-12H,22H2,1H3,(H,23,26)(H,24,25)
AuxInfo	1/1/N:21,1,2,3,5,7,8,9,10,6,4,11,20,16,17,18,12,13,14,15,19,23,25,24,22,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;s14d15;s16;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9822,4.6458,0;5.8537,3.1456,0;4.113,4.1409,0;4.9845,2.6406,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9489,-.0071,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9815,5.1458,0;6.2877,2.8974,0;3.68,4.391,0;4.9873,2.1407,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL110840;CHEMBL1202985_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110840.sdf