CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102273 (2419)

Formula C₂₀H₂₈N₂O₃

MW 344.45

InChIKey XSUBCFUQNASGMT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.6594

PSA 58.64

MR 102.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.07291

PM7_Total_Energy_ev -4094.18915

PM7_Electronic_Energy_ev -31347.47764

PM7_Dipole_Debye 6.77634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 388.66

PM7_COSMO_Volue_cubic_ang 428.56

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.3108166706817634

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

SMILES c1cc(cc2c1NC(=O)CC2)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C1CCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C20H28N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H28N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,23)

AuxInfo 1/1/N:17,11,12,13,19,14,15,18,9,2,1,10,20,3,4,16,6,5,7,8,21,22,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;s7s9;;s11;s11;s12;s13;s14s15;;s8;s18;s19;s5s7;s8s16s17;d7;d8;s6s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;-.8594,-4.5013,0;2.6039,-.5053,0;3.4805,-.0073,0;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;2.6125,1.5125,0;.0073,-5,0;4.3535,1.4968,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.9347,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.6551,-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;2.614,2.0125,0;

Duplicates CHEMBL102273

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.sdf

Formula	C₂₀H₂₈N₂O₃
MW	344.45
InChIKey	XSUBCFUQNASGMT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.6594
PSA	58.64
MR	102.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.07291
PM7_Total_Energy_ev	-4094.18915
PM7_Electronic_Energy_ev	-31347.47764
PM7_Dipole_Debye	6.77634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	388.66
PM7_COSMO_Volue_cubic_ang	428.56
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.3108166706817634
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,4-dihydro-1~{H}-quinolin-6-yl)oxy]butanamide
SMILES	c1cc(cc2c1NC(=O)CC2)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C1CCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C20H28N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H28N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h10-11,14,16H,2-9,12-13H2,1H3,(H,21,23)
AuxInfo	1/1/N:17,11,12,13,19,14,15,18,9,2,1,10,20,3,4,16,6,5,7,8,21,22,23,24,25/E:(3,4)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;s7s9;;s11;s11;s12;s13;s14s15;;s8;s18;s19;s5s7;s8s16s17;d7;d8;s6s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;-.8594,-4.5013,0;2.6039,-.5053,0;3.4805,-.0073,0;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;2.6125,1.5125,0;.0073,-5,0;4.3535,1.4968,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.9347,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.6551,-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;2.614,2.0125,0;
Duplicates	CHEMBL102273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102273.sdf