CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109928 (10706)

Formula C₃₀H₂₉N₃O₅

MW 511.58

InChIKey QWQHZBUJBTZMPD-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.9

logP 5.9977

PSA 114.46

MR 148.212

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.67862

PM7_Total_Energy_ev -6111.32128

PM7_Electronic_Energy_ev -55362.18329

PM7_Dipole_Debye 2.88604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 540.36

PM7_COSMO_Volue_cubic_ang 616.23

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 6.679

PM7_Global_Hardness_ev 3.3395

PM7_Global_Softness_ev 0.29944602485402005

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.834875

PM7_Electrophilicity_ev 3.608802253331337

OPENEYE_Name [3-(acridin-9-ylamino)-5-(4-oxopentanoylamino)phenyl]methyl 4-oxopentanoate

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

Canonical_SMILES CC(=O)CCC(=O)OCc1cc(NC(=O)CCC(=O)C)cc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C30H29N3O5/c1-19(34)11-13-28(36)31-22-15-21(18-38-29(37)14-12-20(2)35)16-23(17-22)32-30-24-7-3-5-9-26(24)33-27-10-6-4-8-25(27)30/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,36)(H,32,33)/f/h31-32H

InChI_3D 1S/C30H29N3O5/c1-19(34)11-13-28(36)31-22-15-21(18-38-29(37)14-12-20(2)35)16-23(17-22)32-30-24-7-3-5-9-26(24)33-27-10-6-4-8-25(27)30/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,36)(H,32,33)

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,27,28,29,30,10,9,11,26,20,21,14,18,17,12,13,15,16,22,23,19,33,32,31,34,35,36,37,38/E:(3,4)(5,6)(7,8)(9,10)(24,25)(26,27)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;s20;s21;s14;s20;s21;s22s27;s23s28;s15d16;s17s19;s18s22;d20;d21;d22;d23;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;/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;4.1085,4.1358,0;5.8436,4.1429,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;4.971,4.6419,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8537,3.1378,0;2.6012,.5067,0;10.19,1.6556,0;5.8064,10.1466,0;7.5857,3.1449,0;5.8231,7.1466,0;10.1941,.6556,0;4.9376,10.6418,0;4.9654,5.6418,0;9.3219,2.152,0;5.812,9.1466,0;8.4538,2.6485,0;5.8175,8.1466,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7218,2.6413,0;11.0539,2.1592,0;6.6696,10.6514,0;7.5816,4.1449,0;6.6919,6.6515,0;4.9599,6.6418,0;-.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;3.6745,4.384,0;6.2748,4.3959,0;4.9829,2.1367,0;10.6941,.6577,0;9.6941,.6536,0;10.1962,.1556,0;5.1852,11.0762,0;4.69,10.2074,0;4.5032,10.8893,0;5.4654,5.6446,0;4.4655,5.6391,0;9.0737,1.718,0;9.5701,2.5861,0;5.312,9.1438,0;6.3119,9.1494,0;8.702,3.0825,0;8.2056,2.2144,0;6.3175,8.1494,0;5.3175,8.1438,0;2.1628,2.5055,0;6.7238,2.1413,0;

Duplicates CHEMBL109928

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.sdf

Formula	C₃₀H₂₉N₃O₅
MW	511.58
InChIKey	QWQHZBUJBTZMPD-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.9
logP	5.9977
PSA	114.46
MR	148.212
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.67862
PM7_Total_Energy_ev	-6111.32128
PM7_Electronic_Energy_ev	-55362.18329
PM7_Dipole_Debye	2.88604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	540.36
PM7_COSMO_Volue_cubic_ang	616.23
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	6.679
PM7_Global_Hardness_ev	3.3395
PM7_Global_Softness_ev	0.29944602485402005
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.834875
PM7_Electrophilicity_ev	3.608802253331337
OPENEYE_Name	[3-(acridin-9-ylamino)-5-(4-oxopentanoylamino)phenyl]methyl 4-oxopentanoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NC(=O)CCC(=O)C)COC(=O)CCC(=O)C
Canonical_SMILES	CC(=O)CCC(=O)OCc1cc(NC(=O)CCC(=O)C)cc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C30H29N3O5/c1-19(34)11-13-28(36)31-22-15-21(18-38-29(37)14-12-20(2)35)16-23(17-22)32-30-24-7-3-5-9-26(24)33-27-10-6-4-8-25(27)30/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,36)(H,32,33)/f/h31-32H
InChI_3D	1S/C30H29N3O5/c1-19(34)11-13-28(36)31-22-15-21(18-38-29(37)14-12-20(2)35)16-23(17-22)32-30-24-7-3-5-9-26(24)33-27-10-6-4-8-25(27)30/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,36)(H,32,33)
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,27,28,29,30,10,9,11,26,20,21,14,18,17,12,13,15,16,22,23,19,33,32,31,34,35,36,37,38/E:(3,4)(5,6)(7,8)(9,10)(24,25)(26,27)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;s20;s21;s14;s20;s21;s22s27;s23s28;s15d16;s17s19;s18s22;d20;d21;d22;d23;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;/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;4.1085,4.1358,0;5.8436,4.1429,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;4.971,4.6419,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8537,3.1378,0;2.6012,.5067,0;10.19,1.6556,0;5.8064,10.1466,0;7.5857,3.1449,0;5.8231,7.1466,0;10.1941,.6556,0;4.9376,10.6418,0;4.9654,5.6418,0;9.3219,2.152,0;5.812,9.1466,0;8.4538,2.6485,0;5.8175,8.1466,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7218,2.6413,0;11.0539,2.1592,0;6.6696,10.6514,0;7.5816,4.1449,0;6.6919,6.6515,0;4.9599,6.6418,0;-.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;3.6745,4.384,0;6.2748,4.3959,0;4.9829,2.1367,0;10.6941,.6577,0;9.6941,.6536,0;10.1962,.1556,0;5.1852,11.0762,0;4.69,10.2074,0;4.5032,10.8893,0;5.4654,5.6446,0;4.4655,5.6391,0;9.0737,1.718,0;9.5701,2.5861,0;5.312,9.1438,0;6.3119,9.1494,0;8.702,3.0825,0;8.2056,2.2144,0;6.3175,8.1494,0;5.3175,8.1438,0;2.1628,2.5055,0;6.7238,2.1413,0;
Duplicates	CHEMBL109928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109928.sdf