CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105925 (6182)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey XSXYGRGXAJVWSP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.1955

PSA 101.03

MR 97.1549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.14505

PM7_Total_Energy_ev -4358.21125

PM7_Electronic_Energy_ev -32986.06773

PM7_Dipole_Debye 6.36411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 373.92

PM7_COSMO_Volue_cubic_ang 419.4

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.1201690641040947

OPENEYE_Name 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-phenacyl-propanamide

SMILES c1ccc(cc1)C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)c1ccccc1

InChI 1/C19H21N3O4/c23-16(13-6-2-1-3-7-13)12-20-17(24)10-11-22-15-9-5-4-8-14(15)18(25)21-19(22)26/h1-3,6-7H,4-5,8-12H2,(H,20,24)(H,21,25,26)/f/h20-21H

InChI_3D 1S/C19H21N3O4/c23-16(13-6-2-1-3-7-13)12-20-17(24)10-11-22-15-9-5-4-8-14(15)18(25)21-19(22)26/h1-3,6-7H,4-5,8-12H2,(H,20,24)(H,21,25,26)

AuxInfo 1/1/N:1,2,3,15,16,4,5,13,14,18,19,17,6,7,8,11,12,9,10,22,20,21,25,26,23,24/E:(2,3)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s6;;s7;s8;s13;s14s15;s11;s12;s18;s9s10;s8s10s19;s12s17;d9;d10;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:4.3232,8.5222,0;4.3288,7.5222,0;3.4573,9.0224,0;3.4597,7.0172,0;2.5881,8.5174,0;2.5849,7.5123,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7202,7.0099,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;1.723,6.0099,0;2.5958,3.5123,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;1.7257,5.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8529,7.5076,0;3.4577,5.0146,0;4.7556,8.7734,0;4.7629,7.274,0;3.4566,9.5224,0;3.4625,6.5172,0;2.1552,8.7675,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;2.223,6.0113,0;1.223,6.0086,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;1.2933,4.7588,0;

Duplicates CHEMBL105925

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	XSXYGRGXAJVWSP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.1955
PSA	101.03
MR	97.1549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.14505
PM7_Total_Energy_ev	-4358.21125
PM7_Electronic_Energy_ev	-32986.06773
PM7_Dipole_Debye	6.36411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	373.92
PM7_COSMO_Volue_cubic_ang	419.4
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.1201690641040947
OPENEYE_Name	3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-phenacyl-propanamide
SMILES	c1ccc(cc1)C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CCCC3
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)c1ccccc1
InChI	1/C19H21N3O4/c23-16(13-6-2-1-3-7-13)12-20-17(24)10-11-22-15-9-5-4-8-14(15)18(25)21-19(22)26/h1-3,6-7H,4-5,8-12H2,(H,20,24)(H,21,25,26)/f/h20-21H
InChI_3D	1S/C19H21N3O4/c23-16(13-6-2-1-3-7-13)12-20-17(24)10-11-22-15-9-5-4-8-14(15)18(25)21-19(22)26/h1-3,6-7H,4-5,8-12H2,(H,20,24)(H,21,25,26)
AuxInfo	1/1/N:1,2,3,15,16,4,5,13,14,18,19,17,6,7,8,11,12,9,10,22,20,21,25,26,23,24/E:(2,3)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s6;;s7;s8;s13;s14s15;s11;s12;s18;s9s10;s8s10s19;s12s17;d9;d10;d11;d12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:4.3232,8.5222,0;4.3288,7.5222,0;3.4573,9.0224,0;3.4597,7.0172,0;2.5881,8.5174,0;2.5849,7.5123,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7202,7.0099,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;1.723,6.0099,0;2.5958,3.5123,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;1.7257,5.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8529,7.5076,0;3.4577,5.0146,0;4.7556,8.7734,0;4.7629,7.274,0;3.4566,9.5224,0;3.4625,6.5172,0;2.1552,8.7675,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;2.223,6.0113,0;1.223,6.0086,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;1.2933,4.7588,0;
Duplicates	CHEMBL105925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105925.sdf