CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108283 (8847)

Formula C₂₇H₂₈N₄O₄

MW 472.54

InChIKey PULGKOWKDAKQKY-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 6.8715

PSA 101.58

MR 138.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.37097

PM7_Total_Energy_ev -5620.23216

PM7_Electronic_Energy_ev -51370.48846

PM7_Dipole_Debye 3.39992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -1.541

PM7_COSMO_Area_square_ang 492.26

PM7_COSMO_Volue_cubic_ang 569.67

PM7_Electron_Affinity_ev 1.541

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 3.5645241379310346

OPENEYE_Name ~{tert}-butyl ~{N}-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NC(=O)OC(C)(C)C)COC(=O)NC

Canonical_SMILES CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/f/h28-30H

InChI_3D 1S/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,14,17,18,12,13,15,16,19,21,20,27,31,29,30,28,33,32,34,35/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(20,21)(22,23)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;;;s14;s22s23s24;s15d16;s17s19;s18s20;s21s25;d20;d21;s21s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/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;4.3313,1.5126,0;5.197,3.0163,0;3.462,3.0142,0;1.7358,0,0;3.4735,.0022,0;5.1982,2.0111,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4632,2.009,0;4.3289,3.523,0;2.6012,.5067,0;5.1931,5.024,0;6.9298,.0107,0;6.9227,7.0261,0;6.5583,5.6597,0;5.5562,7.3905,0;7.7955,-1.4895,0;6.0641,1.5109,0;6.0573,6.5251,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3276,4.523,0;7.7957,-.4895,0;6.0597,4.5251,0;6.0637,-.4891,0;6.93,1.0107,0;5.1918,6.024,0;-.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;4.3319,1.0126,0;5.6304,3.2656,0;3.0279,3.2624,0;6.6721,7.4588,0;7.1732,6.5934,0;7.3554,7.2767,0;6.991,5.9102,0;6.1256,5.4091,0;6.8088,5.227,0;5.1235,7.14,0;5.9889,7.641,0;5.3057,7.8232,0;7.2955,-1.4894,0;8.2955,-1.4896,0;7.7954,-1.9895,0;5.814,1.078,0;6.3142,1.9439,0;2.1648,1.7555,0;3.8943,4.7724,0;8.2288,-.2396,0;

Duplicates CHEMBL108283

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.sdf

Formula	C₂₇H₂₈N₄O₄
MW	472.54
InChIKey	PULGKOWKDAKQKY-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	6.8715
PSA	101.58
MR	138.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.37097
PM7_Total_Energy_ev	-5620.23216
PM7_Electronic_Energy_ev	-51370.48846
PM7_Dipole_Debye	3.39992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-1.541
PM7_COSMO_Area_square_ang	492.26
PM7_COSMO_Volue_cubic_ang	569.67
PM7_Electron_Affinity_ev	1.541
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	3.5645241379310346
OPENEYE_Name	~{tert}-butyl ~{N}-[3-(acridin-9-ylamino)-5-(methylcarbamoyloxymethyl)phenyl]carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NC(=O)OC(C)(C)C)COC(=O)NC
Canonical_SMILES	CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/f/h28-30H
InChI_3D	1S/C27H28N4O4/c1-27(2,3)35-26(33)30-19-14-17(16-34-25(32)28-4)13-18(15-19)29-24-20-9-5-7-11-22(20)31-23-12-8-6-10-21(23)24/h5-15H,16H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,26,14,17,18,12,13,15,16,19,21,20,27,31,29,30,28,33,32,34,35/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(20,21)(22,23)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;;;s14;s22s23s24;s15d16;s17s19;s18s20;s21s25;d20;d21;s21s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/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;4.3313,1.5126,0;5.197,3.0163,0;3.462,3.0142,0;1.7358,0,0;3.4735,.0022,0;5.1982,2.0111,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4632,2.009,0;4.3289,3.523,0;2.6012,.5067,0;5.1931,5.024,0;6.9298,.0107,0;6.9227,7.0261,0;6.5583,5.6597,0;5.5562,7.3905,0;7.7955,-1.4895,0;6.0641,1.5109,0;6.0573,6.5251,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3276,4.523,0;7.7957,-.4895,0;6.0597,4.5251,0;6.0637,-.4891,0;6.93,1.0107,0;5.1918,6.024,0;-.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;4.3319,1.0126,0;5.6304,3.2656,0;3.0279,3.2624,0;6.6721,7.4588,0;7.1732,6.5934,0;7.3554,7.2767,0;6.991,5.9102,0;6.1256,5.4091,0;6.8088,5.227,0;5.1235,7.14,0;5.9889,7.641,0;5.3057,7.8232,0;7.2955,-1.4894,0;8.2955,-1.4896,0;7.7954,-1.9895,0;5.814,1.078,0;6.3142,1.9439,0;2.1648,1.7555,0;3.8943,4.7724,0;8.2288,-.2396,0;
Duplicates	CHEMBL108283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108283.sdf