CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102920 (3030)

Formula C₁₉H₂₆N₂O₄

MW 346.43

InChIKey WRALSBOQUKPYRX-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 2.91

logP 3.8368

PSA 67.87

MR 98.7527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.49946

PM7_Total_Energy_ev -4239.10201

PM7_Electronic_Energy_ev -31563.16783

PM7_Dipole_Debye 8.84308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 382.03

PM7_COSMO_Volue_cubic_ang 420.03

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 2.613039182282794

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

SMILES c1cc(cc2c1NC(=O)OC2)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C1OCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

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

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

AuxInfo 1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,4,15,6,5,8,7,20,21,23,22,25,24/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s5s7;s8s15s16;d7;d8;s7s9;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,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;-.8792,4.4974,0;2.6012,.5067,0;-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;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;2.2783,.8885,0;2.922,.8902,0;-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 CHEMBL102920

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.sdf

Formula	C₁₉H₂₆N₂O₄
MW	346.43
InChIKey	WRALSBOQUKPYRX-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	2.91
logP	3.8368
PSA	67.87
MR	98.7527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.49946
PM7_Total_Energy_ev	-4239.10201
PM7_Electronic_Energy_ev	-31563.16783
PM7_Dipole_Debye	8.84308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	382.03
PM7_COSMO_Volue_cubic_ang	420.03
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	2.613039182282794
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butanamide
SMILES	c1cc(cc2c1NC(=O)OC2)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C1OCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C19H26N2O4/c1-21(15-6-3-2-4-7-15)18(22)8-5-11-24-16-9-10-17-14(12-16)13-25-19(23)20-17/h9-10,12,15H,2-8,11,13H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H26N2O4/c1-21(15-6-3-2-4-7-15)18(22)8-5-11-24-16-9-10-17-14(12-16)13-25-19(23)20-17/h9-10,12,15H,2-8,11,13H2,1H3,(H,20,23)
AuxInfo	1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,4,15,6,5,8,7,20,21,23,22,25,24/E:(3,4)(6,7)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s5s7;s8s15s16;d7;d8;s7s9;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,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;-.8792,4.4974,0;2.6012,.5067,0;-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;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;2.2783,.8885,0;2.922,.8902,0;-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	CHEMBL102920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102920.sdf