CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107112 (7559)

Formula C₂₂H₂₀N₄O₂

MW 372.43

InChIKey FTCDBULXSQKVST-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 5.4284

PSA 75.28

MR 112.788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.20546

PM7_Total_Energy_ev -4306.05872

PM7_Electronic_Energy_ev -35163.60379

PM7_Dipole_Debye 6.96514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.949

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 388.07

PM7_COSMO_Volue_cubic_ang 439.74

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 7.949

PM7_Energy_Gap_ev 6.422

PM7_Global_Hardness_ev 3.211

PM7_Global_Softness_ev 0.3114294612270321

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.80275

PM7_Electrophilicity_ev 3.4955845530987233

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NC(=O)NC

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

InChI 1/C22H20N4O2/c1-23-22(27)24-14-11-12-19(20(13-14)28-2)26-21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)/f/h23-24,26H

InChI_3D 1S/C22H20N4O2/c1-23-22(27)24-14-11-12-19(20(13-14)28-2)26-21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,20,26,25,23,24,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s14d15;s17s18;s16s20;s20s21;d20;s19s22;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;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.395,3.3556,0;-4.127,3.3433,0;1.9385,4.8876,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5325,3.8617,0;-3.2645,3.8494,0;-2.3879,2.3556,0;1.9441,3.8877,0;-.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;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-4.38,3.7745,0;-3.8739,2.9121,0;-4.5582,3.0903,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;3.0309,1.7579,0;-1.536,4.3617,0;-3.2681,4.3494,0;

Duplicates CHEMBL107112;CHEMBL3277413_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.sdf

Formula	C₂₂H₂₀N₄O₂
MW	372.43
InChIKey	FTCDBULXSQKVST-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	5.4284
PSA	75.28
MR	112.788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.20546
PM7_Total_Energy_ev	-4306.05872
PM7_Electronic_Energy_ev	-35163.60379
PM7_Dipole_Debye	6.96514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.949
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	388.07
PM7_COSMO_Volue_cubic_ang	439.74
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	7.949
PM7_Energy_Gap_ev	6.422
PM7_Global_Hardness_ev	3.211
PM7_Global_Softness_ev	0.3114294612270321
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.80275
PM7_Electrophilicity_ev	3.4955845530987233
OPENEYE_Name	1-[4-(acridin-9-ylamino)-3-methoxy-phenyl]-3-methyl-urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NC(=O)NC
Canonical_SMILES	CNC(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H20N4O2/c1-23-22(27)24-14-11-12-19(20(13-14)28-2)26-21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)/f/h23-24,26H
InChI_3D	1S/C22H20N4O2/c1-23-22(27)24-14-11-12-19(20(13-14)28-2)26-21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-13H,1-2H3,(H,25,26)(H2,23,24,27)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,20,26,25,23,24,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;;s14d15;s17s18;s16s20;s20s21;d20;s19s22;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;-.6544,2.3678,0;.213,1.8702,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;1.0809,3.3828,0;-2.395,3.3556,0;-4.127,3.3433,0;1.9385,4.8876,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5325,3.8617,0;-3.2645,3.8494,0;-2.3879,2.3556,0;1.9441,3.8877,0;-.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;-1.086,2.1154,0;.215,1.3702,0;.2004,4.3753,0;-4.38,3.7745,0;-3.8739,2.9121,0;-4.5582,3.0903,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;3.0309,1.7579,0;-1.536,4.3617,0;-3.2681,4.3494,0;
Duplicates	CHEMBL107112;CHEMBL3277413_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107112.sdf