CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190135 (2532311)

Formula C₂₀H₁₉N₃O₄

MW 365.39

InChIKey YHIRXZOEIZTNNS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.6674

PSA 90.29

MR 100.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.48189

PM7_Total_Energy_ev -4451.98893

PM7_Electronic_Energy_ev -35473.91992

PM7_Dipole_Debye 4.95938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 363.76

PM7_COSMO_Volue_cubic_ang 438.57

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.9211128732461926

OPENEYE_Name methyl 2-[[2-(4-benzyl-1-oxo-phthalazin-2-yl)acetyl]amino]acetate

SMILES c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CC(=O)NCC(=O)OC

Canonical_SMILES COC(=O)CNC(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2

InChI 1/C20H19N3O4/c1-27-19(25)12-21-18(24)13-23-20(26)16-10-6-5-9-15(16)17(22-23)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H19N3O4/c1-27-19(25)12-21-18(24)13-23-20(26)16-10-6-5-9-15(16)17(22-23)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,24)

AuxInfo 1/1/N:17,1,4,5,2,3,8,9,6,7,18,20,19,12,10,11,13,15,16,14,23,21,22,25,26,24,27/E:(3,4)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;;s12s13;s15;s16;d13;s14s19s21;s15s20;d14;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;6.9368,4.0088,0;6.0704,5.5086,0;2.6037,-1.4989,0;4.3394,1.5081,0;6.0709,3.5086,0;3.4748,.0022,0;3.4735,1.0079,0;5.205,3.0084,0;2.5985,2.5124,0;6.0714,1.5086,0;7.803,3.5091,0;6.9365,5.0088,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.3202,5.9417,0;5.8205,5.0755,0;5.6373,5.7585,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.5895,1.0752,0;4.0893,1.9411,0;6.321,3.0757,0;5.8208,3.9415,0;4.7719,3.2583,0;

Duplicates CHEMBL5190135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.sdf

Formula	C₂₀H₁₉N₃O₄
MW	365.39
InChIKey	YHIRXZOEIZTNNS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.6674
PSA	90.29
MR	100.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.48189
PM7_Total_Energy_ev	-4451.98893
PM7_Electronic_Energy_ev	-35473.91992
PM7_Dipole_Debye	4.95938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	363.76
PM7_COSMO_Volue_cubic_ang	438.57
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.9211128732461926
OPENEYE_Name	methyl 2-[[2-(4-benzyl-1-oxo-phthalazin-2-yl)acetyl]amino]acetate
SMILES	c1ccc(cc1)Cc2c3ccccc3c(=O)n(n2)CC(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2
InChI	1/C20H19N3O4/c1-27-19(25)12-21-18(24)13-23-20(26)16-10-6-5-9-15(16)17(22-23)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H19N3O4/c1-27-19(25)12-21-18(24)13-23-20(26)16-10-6-5-9-15(16)17(22-23)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,24)
AuxInfo	1/1/N:17,1,4,5,2,3,8,9,6,7,18,20,19,12,10,11,13,15,16,14,23,21,22,25,26,24,27/E:(3,4)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;;;;s12s13;s15;s16;d13;s14s19s21;s15s20;d14;d15;d16;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.6033,-4.5093,0;;0,1.0057,0;1.7359,-4.0117,0;3.4709,-4.0119,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-3.0065,0;3.471,-3.0067,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.4989,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;6.9368,4.0088,0;6.0704,5.5086,0;2.6037,-1.4989,0;4.3394,1.5081,0;6.0709,3.5086,0;3.4748,.0022,0;3.4735,1.0079,0;5.205,3.0084,0;2.5985,2.5124,0;6.0714,1.5086,0;7.803,3.5091,0;6.9365,5.0088,0;2.6033,-5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.2623,0;3.9035,-4.2626,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.7577,0;3.9048,-2.758,0;6.3202,5.9417,0;5.8205,5.0755,0;5.6373,5.7585,0;2.1037,-1.4988,0;3.1037,-1.499,0;4.5895,1.0752,0;4.0893,1.9411,0;6.321,3.0757,0;5.8208,3.9415,0;4.7719,3.2583,0;
Duplicates	CHEMBL5190135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190135.sdf