CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102852 (2962)

Formula C₁₉H₂₄N₂O₅

MW 360.41

InChIKey WRVZNNNWSUYZCG-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.4314

PSA 92.61

MR 98.6487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.91879

PM7_Total_Energy_ev -4507.27015

PM7_Electronic_Energy_ev -33246.3511

PM7_Dipole_Debye 11.53748

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 385.75

PM7_COSMO_Volue_cubic_ang 426.64

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.422446516161489

OPENEYE_Name ~{N}-cyclohexyl-4-[(2,4-dioxo-1~{H}-3,1-benzoxazin-6-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1[nH]c(=O)oc2=O)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)c(=O)oc(=O)[nH]2

InChI 1/C19H24N2O5/c1-21(13-6-3-2-4-7-13)17(22)8-5-11-25-14-9-10-16-15(12-14)18(23)26-19(24)20-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C19H24N2O5/c1-21(13-6-3-2-4-7-13)17(22)8-5-11-25-14-9-10-16-15(12-14)18(23)26-19(24)20-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)

AuxInfo 1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,15,6,4,5,9,7,8,20,21,24,22,23,26,25/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;s10;s11;s12;s13s14;;s9;s17;s18;s5s8;s9s15s16;d7;d8;d9;s7s8;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;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;2.6012,.5067,0;3.4748,-1.0033,0;-.8792,4.4974,0;-1.3196,8.2837,0;-1.6598,7.3433,0;-.3362,8.465,0;-1.0099,6.5764,0;.3137,7.6982,0;-.0198,6.75,0;.8528,4.5025,0;-.8763,3.4974,0;-.8734,2.4974,0;-.8704,1.4975,0;2.6038,-1.5045,0;-.0147,5,0;2.5985,1.5067,0;4.3408,-1.5034,0;-1.7467,4.9949,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-1.3225,8.7837,0;-1.8124,8.3686,0;-2.0935,7.592,0;-1.9796,6.959,0;.0954,8.7175,0;-.5104,8.9337,0;-1.4421,6.3251,0;-.8384,6.1067,0;.7489,7.452,0;.6325,8.0834,0;.4732,6.6665,0;1.1015,4.9363,0;.6041,4.0688,0;1.2866,4.2538,0;-1.3763,3.496,0;-.3763,3.4989,0;-1.3734,2.496,0;-.3734,2.4989,0;-1.3704,1.496,0;-.3704,1.4989,0;2.6038,-2.0045,0;

Duplicates CHEMBL102852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.sdf

Formula	C₁₉H₂₄N₂O₅
MW	360.41
InChIKey	WRVZNNNWSUYZCG-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.4314
PSA	92.61
MR	98.6487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.91879
PM7_Total_Energy_ev	-4507.27015
PM7_Electronic_Energy_ev	-33246.3511
PM7_Dipole_Debye	11.53748
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	385.75
PM7_COSMO_Volue_cubic_ang	426.64
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.422446516161489
OPENEYE_Name	~{N}-cyclohexyl-4-[(2,4-dioxo-1~{H}-3,1-benzoxazin-6-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1[nH]c(=O)oc2=O)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)c(=O)oc(=O)[nH]2
InChI	1/C19H24N2O5/c1-21(13-6-3-2-4-7-13)17(22)8-5-11-25-14-9-10-16-15(12-14)18(23)26-19(24)20-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C19H24N2O5/c1-21(13-6-3-2-4-7-13)17(22)8-5-11-25-14-9-10-16-15(12-14)18(23)26-19(24)20-16/h9-10,12-13H,2-8,11H2,1H3,(H,20,24)
AuxInfo	1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,15,6,4,5,9,7,8,20,21,24,22,23,26,25/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s10;s10;s11;s12;s13s14;;s9;s17;s18;s5s8;s9s15s16;d7;d8;d9;s7s8;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;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;2.6012,.5067,0;3.4748,-1.0033,0;-.8792,4.4974,0;-1.3196,8.2837,0;-1.6598,7.3433,0;-.3362,8.465,0;-1.0099,6.5764,0;.3137,7.6982,0;-.0198,6.75,0;.8528,4.5025,0;-.8763,3.4974,0;-.8734,2.4974,0;-.8704,1.4975,0;2.6038,-1.5045,0;-.0147,5,0;2.5985,1.5067,0;4.3408,-1.5034,0;-1.7467,4.9949,0;3.4735,.0023,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-1.3225,8.7837,0;-1.8124,8.3686,0;-2.0935,7.592,0;-1.9796,6.959,0;.0954,8.7175,0;-.5104,8.9337,0;-1.4421,6.3251,0;-.8384,6.1067,0;.7489,7.452,0;.6325,8.0834,0;.4732,6.6665,0;1.1015,4.9363,0;.6041,4.0688,0;1.2866,4.2538,0;-1.3763,3.496,0;-.3763,3.4989,0;-1.3734,2.496,0;-.3734,2.4989,0;-1.3704,1.496,0;-.3704,1.4989,0;2.6038,-2.0045,0;
Duplicates	CHEMBL102852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102852.sdf