CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102657 (2797)

Formula C₁₉H₂₆N₂O₄

MW 346.43

InChIKey OMDHYWFGEYGPCC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.1056

PSA 67.87

MR 98.8047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.97374

PM7_Total_Energy_ev -4238.9493

PM7_Electronic_Energy_ev -31695.45659

PM7_Dipole_Debye 5.38886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 382.44

PM7_COSMO_Volue_cubic_ang 423.85

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.3926745820208386

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(3-oxo-4~{H}-1,4-benzoxazin-7-yl)oxy]butanamide

SMILES c1cc(cc2c1NC(=O)CO2)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C1COc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C19H26N2O4/c1-21(14-6-3-2-4-7-14)19(23)8-5-11-24-15-9-10-16-17(12-15)25-13-18(22)20-16/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H26N2O4/c1-21(14-6-3-2-4-7-14)19(23)8-5-11-24-15-9-10-16-17(12-15)25-13-18(22)20-16/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,22)

AuxInfo 1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,15,6,4,5,7,8,20,21,22,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s4s7;s8s15s16;d7;d8;s5s9;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;-4.3257,-.5071,0;3.4735,1.0079,0;-2.1152,-4.2661,0;-3.1007,-4.0963,0;-1.4709,-3.5013,0;-3.4455,-3.1521,0;-1.8157,-2.5571,0;-2.8047,-2.3776,0;-5.1873,-2.0096,0;-3.4612,-.0046,0;-2.5966,.498,0;-1.732,1.0005,0;2.6038,-.4989,0;-4.3228,-1.5071,0;4.3408,-.4978,0;-5.1932,-.0096,0;2.6012,1.5123,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.6822,-4.5161,0;-2.2853,-4.7363,0;-3.0993,-4.5963,0;-3.593,-4.1841,0;-1.0379,-3.2513,0;-1.1499,-3.8846,0;-3.8777,-3.4033,0;-3.7687,-2.7706,0;-1.8142,-2.0571,0;-1.3232,-2.4707,0;-2.6332,-1.908,0;-4.9361,-2.4419,0;-5.4386,-1.5774,0;-5.6196,-2.2609,0;-3.7124,.4277,0;-3.2099,-.4368,0;-2.8479,.9303,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;

Duplicates CHEMBL102657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.sdf

Formula	C₁₉H₂₆N₂O₄
MW	346.43
InChIKey	OMDHYWFGEYGPCC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.1056
PSA	67.87
MR	98.8047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.97374
PM7_Total_Energy_ev	-4238.9493
PM7_Electronic_Energy_ev	-31695.45659
PM7_Dipole_Debye	5.38886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	382.44
PM7_COSMO_Volue_cubic_ang	423.85
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.3926745820208386
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(3-oxo-4~{H}-1,4-benzoxazin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1NC(=O)CO2)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C1COc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C19H26N2O4/c1-21(14-6-3-2-4-7-14)19(23)8-5-11-24-15-9-10-16-17(12-15)25-13-18(22)20-16/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H26N2O4/c1-21(14-6-3-2-4-7-14)19(23)8-5-11-24-15-9-10-16-17(12-15)25-13-18(22)20-16/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,22)
AuxInfo	1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,15,6,4,5,7,8,20,21,22,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s4s7;s8s15s16;d7;d8;s5s9;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;-4.3257,-.5071,0;3.4735,1.0079,0;-2.1152,-4.2661,0;-3.1007,-4.0963,0;-1.4709,-3.5013,0;-3.4455,-3.1521,0;-1.8157,-2.5571,0;-2.8047,-2.3776,0;-5.1873,-2.0096,0;-3.4612,-.0046,0;-2.5966,.498,0;-1.732,1.0005,0;2.6038,-.4989,0;-4.3228,-1.5071,0;4.3408,-.4978,0;-5.1932,-.0096,0;2.6012,1.5123,0;-.8675,1.5031,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.6822,-4.5161,0;-2.2853,-4.7363,0;-3.0993,-4.5963,0;-3.593,-4.1841,0;-1.0379,-3.2513,0;-1.1499,-3.8846,0;-3.8777,-3.4033,0;-3.7687,-2.7706,0;-1.8142,-2.0571,0;-1.3232,-2.4707,0;-2.6332,-1.908,0;-4.9361,-2.4419,0;-5.4386,-1.5774,0;-5.6196,-2.2609,0;-3.7124,.4277,0;-3.2099,-.4368,0;-2.8479,.9303,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.6038,-.9989,0;
Duplicates	CHEMBL102657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102657.sdf