CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105666 (5877)

Formula C₁₉H₂₅N₃O₄

MW 359.42

InChIKey UJMUGBLBCMPHMW-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.1665

PSA 95.26

MR 100.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.44356

PM7_Total_Energy_ev -4412.50703

PM7_Electronic_Energy_ev -33081.77532

PM7_Dipole_Debye 9.57901

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 388.22

PM7_COSMO_Volue_cubic_ang 428.09

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.187181086330034

OPENEYE_Name ~{N}-cyclohexyl-4-[(2,4-dioxo-1~{H}-quinazolin-6-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1[nH]c(=O)[nH]c2=O)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=c1[nH]c(=O)c2c([nH]1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C19H25N3O4/c1-22(13-6-3-2-4-7-13)17(23)8-5-11-26-14-9-10-16-15(12-14)18(24)21-19(25)20-16/h9-10,12-13H,2-8,11H2,1H3,(H2,20,21,24,25)/f/h20-21H

InChI_3D 1S/C19H25N3O4/c1-22(13-6-3-2-4-7-13)17(23)8-5-11-26-14-9-10-16-15(12-14)18(24)21-19(25)20-16/h9-10,12-13H,2-8,11H2,1H3,(H2,20,21,24,25)

AuxInfo 1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,15,6,4,5,9,7,8,20,21,22,25,23,24,26/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;s10;s11;s12;s13s14;;s9;s17;s18;s5s8;s7s8;s9s15s16;d7;d8;d9;s6s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.8594,-4.5013,0;3.5013,-4.4729,0;2.8603,-5.2405,0;3.1624,-3.532,0;1.8705,-5.0654,0;2.1726,-3.3569,0;1.5216,-4.1228,0;.0088,-6,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;.0073,-5,0;2.6037,-1.4989,0;4.3394,1.5082,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9346,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.655,-3.4464,0;1.8712,-5.5654,0;1.3784,-5.1539,0;1.7407,-3.105,0;2.3448,-2.8875,0;1.2011,-3.739,0;-.4912,-6.0007,0;.5088,-5.9993,0;.0095,-6.5,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL105666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.sdf

Formula	C₁₉H₂₅N₃O₄
MW	359.42
InChIKey	UJMUGBLBCMPHMW-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.1665
PSA	95.26
MR	100.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.44356
PM7_Total_Energy_ev	-4412.50703
PM7_Electronic_Energy_ev	-33081.77532
PM7_Dipole_Debye	9.57901
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	388.22
PM7_COSMO_Volue_cubic_ang	428.09
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.187181086330034
OPENEYE_Name	~{N}-cyclohexyl-4-[(2,4-dioxo-1~{H}-quinazolin-6-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1[nH]c(=O)[nH]c2=O)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=c1[nH]c(=O)c2c([nH]1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C19H25N3O4/c1-22(13-6-3-2-4-7-13)17(23)8-5-11-26-14-9-10-16-15(12-14)18(24)21-19(25)20-16/h9-10,12-13H,2-8,11H2,1H3,(H2,20,21,24,25)/f/h20-21H
InChI_3D	1S/C19H25N3O4/c1-22(13-6-3-2-4-7-13)17(23)8-5-11-26-14-9-10-16-15(12-14)18(24)21-19(25)20-16/h9-10,12-13H,2-8,11H2,1H3,(H2,20,21,24,25)
AuxInfo	1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,15,6,4,5,9,7,8,20,21,22,25,23,24,26/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;s10;s11;s12;s13s14;;s9;s17;s18;s5s8;s7s8;s9s15s16;d7;d8;d9;s6s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.8594,-4.5013,0;3.5013,-4.4729,0;2.8603,-5.2405,0;3.1624,-3.532,0;1.8705,-5.0654,0;2.1726,-3.3569,0;1.5216,-4.1228,0;.0088,-6,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;.0073,-5,0;2.6037,-1.4989,0;4.3394,1.5082,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9346,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.655,-3.4464,0;1.8712,-5.5654,0;1.3784,-5.1539,0;1.7407,-3.105,0;2.3448,-2.8875,0;1.2011,-3.739,0;-.4912,-6.0007,0;.5088,-5.9993,0;.0095,-6.5,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL105666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105666.sdf