CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108125 (8689)

Formula C₂₂H₂₀N₄O

MW 356.43

InChIKey QECJHWKIHXTOJD-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.7282

PSA 66.05

MR 111.262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.90056

PM7_Total_Energy_ev -4011.32993

PM7_Electronic_Energy_ev -32508.67875

PM7_Dipole_Debye 7.21023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.918

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 378.06

PM7_COSMO_Volue_cubic_ang 428.41

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 7.918

PM7_Energy_Gap_ev 6.396

PM7_Global_Hardness_ev 3.198

PM7_Global_Softness_ev 0.31269543464665417

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.7995

PM7_Electrophilicity_ev 3.48317698561601

OPENEYE_Name 1-[4-(acridin-9-ylamino)-3-methyl-phenyl]-3-methyl-urea

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4C)NC(=O)NC

Canonical_SMILES CNC(=O)Nc1ccc(c(c1)C)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H20N4O/c1-14-13-15(24-22(27)23-2)11-12-18(14)26-21-16-7-3-5-9-19(16)25-20-10-6-4-8-17(20)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)/f/h23-24,26H

InChI_3D 1S/C22H20N4O/c1-14-13-15(24-22(27)23-2)11-12-18(14)26-21-16-7-3-5-9-19(16)25-20-10-6-4-8-17(20)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,14,17,12,13,18,15,16,19,20,26,25,23,24,27/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;s11;d7s12;s8s13;s9d11;s10d14;s12d13;;s14;;s15d16;s18s19;s17s20;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;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;-.0148,2.7549,0;.8571,2.2546,0;.8487,4.2598,0;1.7358,0,0;3.4735,.0022,0;1.7205,3.7595,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.0146,3.7549,0;1.7292,2.7544,0;2.6012,.5067,0;-1.7466,3.7503,0;2.5837,4.2643,0;-3.4787,3.7457,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-2.614,4.248,0;-1.7439,2.7503,0;-.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;-.4475,2.5044,0;.8569,1.7546,0;.8466,4.7598,0;2.8362,3.8327,0;2.3313,4.6959,0;3.0153,4.5168,0;-3.7298,4.178,0;-3.2275,3.3133,0;-3.911,3.4945,0;3.0289,2.5078,0;-.8833,4.7526,0;-2.6153,4.748,0;

Duplicates CHEMBL108125;CHEMBL1202967_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.sdf

Formula	C₂₂H₂₀N₄O
MW	356.43
InChIKey	QECJHWKIHXTOJD-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.7282
PSA	66.05
MR	111.262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.90056
PM7_Total_Energy_ev	-4011.32993
PM7_Electronic_Energy_ev	-32508.67875
PM7_Dipole_Debye	7.21023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.918
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	378.06
PM7_COSMO_Volue_cubic_ang	428.41
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	7.918
PM7_Energy_Gap_ev	6.396
PM7_Global_Hardness_ev	3.198
PM7_Global_Softness_ev	0.31269543464665417
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.7995
PM7_Electrophilicity_ev	3.48317698561601
OPENEYE_Name	1-[4-(acridin-9-ylamino)-3-methyl-phenyl]-3-methyl-urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4C)NC(=O)NC
Canonical_SMILES	CNC(=O)Nc1ccc(c(c1)C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H20N4O/c1-14-13-15(24-22(27)23-2)11-12-18(14)26-21-16-7-3-5-9-19(16)25-20-10-6-4-8-17(20)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)/f/h23-24,26H
InChI_3D	1S/C22H20N4O/c1-14-13-15(24-22(27)23-2)11-12-18(14)26-21-16-7-3-5-9-19(16)25-20-10-6-4-8-17(20)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,14,17,12,13,18,15,16,19,20,26,25,23,24,27/E:(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;s11;d7s12;s8s13;s9d11;s10d14;s12d13;;s14;;s15d16;s18s19;s17s20;s20s22;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;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;-.0148,2.7549,0;.8571,2.2546,0;.8487,4.2598,0;1.7358,0,0;3.4735,.0022,0;1.7205,3.7595,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.0146,3.7549,0;1.7292,2.7544,0;2.6012,.5067,0;-1.7466,3.7503,0;2.5837,4.2643,0;-3.4787,3.7457,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-2.614,4.248,0;-1.7439,2.7503,0;-.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;-.4475,2.5044,0;.8569,1.7546,0;.8466,4.7598,0;2.8362,3.8327,0;2.3313,4.6959,0;3.0153,4.5168,0;-3.7298,4.178,0;-3.2275,3.3133,0;-3.911,3.4945,0;3.0289,2.5078,0;-.8833,4.7526,0;-2.6153,4.748,0;
Duplicates	CHEMBL108125;CHEMBL1202967_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108125.sdf