CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110681 (11556)

Formula C₂₄H₂₅N₃O₄

MW 419.48

InChIKey ZDVRAZHLKMGHTL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.3

PSA 92.24

MR 119.562

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.01084

PM7_Total_Energy_ev -5025.92993

PM7_Electronic_Energy_ev -46401.61075

PM7_Dipole_Debye 5.31767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 387.2

PM7_COSMO_Volue_cubic_ang 502.36

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.1762094287158744

OPENEYE_Name 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-methyl-~{N}-[2-(2-naphthyl)-2-oxo-ethyl]propanamide

SMILES c1ccc2cc(ccc2c1)C(=O)CN(C(=O)CCn3c4c(c(=O)[nH]c3=O)CCCC4)C

Canonical_SMILES O=C(N(CC(=O)c1ccc2c(c1)cccc2)C)CCn1c(=O)[nH]c(=O)c2c1CCCC2

InChI 1/C24H25N3O4/c1-26(15-21(28)18-11-10-16-6-2-3-7-17(16)14-18)22(29)12-13-27-20-9-5-4-8-19(20)23(30)25-24(27)31/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,1H3,(H,25,30,31)/f/h25H

InChI_3D 1S/C24H25N3O4/c1-26(15-21(28)18-11-10-16-6-2-3-7-17(16)14-18)22(29)12-13-27-20-9-5-4-8-19(20)23(30)25-24(27)31/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,1H3,(H,25,30,31)

AuxInfo 1/1/N:21,1,2,19,20,3,4,17,18,5,6,23,24,7,22,8,9,10,11,12,15,16,13,14,25,27,26,30,31,28,29/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s11;;s10;;s11;s12;s17;s18s19;;s15;s16;s23;s13s14;s12s14s24;s16s21s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.8916,8.5098,0;-.8886,7.5041,0;-.0252,9.0102,0;-.0192,6.9989,0;1.7107,9.0165,0;2.5832,8.518,0;1.7141,7.0052,0;.8455,8.515,0;.8472,7.5093,0;2.5849,7.5123,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4523,7.0146,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;4.3251,4.517,0;3.455,6.0146,0;2.5958,3.5123,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;3.4577,5.0146,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.317,7.517,0;1.7257,5.0099,0;-1.325,8.7591,0;-1.3216,7.2541,0;-.0268,9.5102,0;-.0177,6.4989,0;1.7092,9.5165,0;3.0154,8.7693,0;1.7143,6.5052,0;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;4.0763,4.0833,0;4.5739,4.9507,0;4.7588,4.2682,0;2.955,6.0133,0;3.955,6.016,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;

Duplicates CHEMBL110681

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.sdf

Formula	C₂₄H₂₅N₃O₄
MW	419.48
InChIKey	ZDVRAZHLKMGHTL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.3
PSA	92.24
MR	119.562
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.01084
PM7_Total_Energy_ev	-5025.92993
PM7_Electronic_Energy_ev	-46401.61075
PM7_Dipole_Debye	5.31767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	387.2
PM7_COSMO_Volue_cubic_ang	502.36
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.1762094287158744
OPENEYE_Name	3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-methyl-~{N}-[2-(2-naphthyl)-2-oxo-ethyl]propanamide
SMILES	c1ccc2cc(ccc2c1)C(=O)CN(C(=O)CCn3c4c(c(=O)[nH]c3=O)CCCC4)C
Canonical_SMILES	O=C(N(CC(=O)c1ccc2c(c1)cccc2)C)CCn1c(=O)[nH]c(=O)c2c1CCCC2
InChI	1/C24H25N3O4/c1-26(15-21(28)18-11-10-16-6-2-3-7-17(16)14-18)22(29)12-13-27-20-9-5-4-8-19(20)23(30)25-24(27)31/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,1H3,(H,25,30,31)/f/h25H
InChI_3D	1S/C24H25N3O4/c1-26(15-21(28)18-11-10-16-6-2-3-7-17(16)14-18)22(29)12-13-27-20-9-5-4-8-19(20)23(30)25-24(27)31/h2-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,1H3,(H,25,30,31)
AuxInfo	1/1/N:21,1,2,19,20,3,4,17,18,5,6,23,24,7,22,8,9,10,11,12,15,16,13,14,25,27,26,30,31,28,29/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s11;;s10;;s11;s12;s17;s18s19;;s15;s16;s23;s13s14;s12s14s24;s16s21s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-.8916,8.5098,0;-.8886,7.5041,0;-.0252,9.0102,0;-.0192,6.9989,0;1.7107,9.0165,0;2.5832,8.518,0;1.7141,7.0052,0;.8455,8.515,0;.8472,7.5093,0;2.5849,7.5123,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4523,7.0146,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;4.3251,4.517,0;3.455,6.0146,0;2.5958,3.5123,0;2.5985,2.5123,0;3.4748,.0023,0;2.6012,1.5123,0;3.4577,5.0146,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.317,7.517,0;1.7257,5.0099,0;-1.325,8.7591,0;-1.3216,7.2541,0;-.0268,9.5102,0;-.0177,6.4989,0;1.7092,9.5165,0;3.0154,8.7693,0;1.7143,6.5052,0;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;4.0763,4.0833,0;4.5739,4.9507,0;4.7588,4.2682,0;2.955,6.0133,0;3.955,6.016,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;
Duplicates	CHEMBL110681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110681.sdf