CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187332_s0_t0 (2529234)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey SQFQTUYUIUCLOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.1055

PSA 55.4

MR 82.7492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.53509

PM7_Total_Energy_ev -3362.08294

PM7_Electronic_Energy_ev -22821.47601

PM7_Dipole_Debye 3.63685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 305.62

PM7_COSMO_Volue_cubic_ang 329.81

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 2.9056935270805813

OPENEYE_Name (3~{R})-6-methyl-3-phenacyl-3,4-dihydro-1,4-benzoxazin-2-one

SMILES c1ccc(cc1)C(=O)CC2C(=O)Oc3ccc(cc3N2)C

Canonical_SMILES O=C1Oc2ccc(cc2N[C@@H]1CC(=O)c1ccccc1)C

InChI 1/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3

InChI_3D 1S/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,17,10,9,11,15,14,12,13,18,20,19,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s13;s10;s14s15;s11s15;d13;d14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s18;/rC:8.1188,-1.8245,0;7.1345,-2.0014,0;8.4632,-.8856,0;6.4881,-1.2316,0;7.8167,-.1159,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.8259,-.2849,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;6.1828,.4809,0;3.4748,.0023,0;-.8653,-.5013,0;5.1981,.3068,0;2.6038,-.4989,0;4.3394,1.5082,0;6.5245,1.4207,0;2.6012,1.5123,0;8.4403,-2.2074,0;6.9644,-2.4715,0;8.9557,-.7993,0;5.996,-1.3201,0;7.989,.3535,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6456,-.4676,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;5.2851,-.1855,0;5.1111,.7992,0;2.6038,-.9989,0;

Duplicates CHEMBL5187332_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	SQFQTUYUIUCLOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.1055
PSA	55.4
MR	82.7492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.53509
PM7_Total_Energy_ev	-3362.08294
PM7_Electronic_Energy_ev	-22821.47601
PM7_Dipole_Debye	3.63685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	305.62
PM7_COSMO_Volue_cubic_ang	329.81
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	2.9056935270805813
OPENEYE_Name	(3~{R})-6-methyl-3-phenacyl-3,4-dihydro-1,4-benzoxazin-2-one
SMILES	c1ccc(cc1)C(=O)CC2C(=O)Oc3ccc(cc3N2)C
Canonical_SMILES	O=C1Oc2ccc(cc2N[C@@H]1CC(=O)c1ccccc1)C
InChI	1/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3
InChI_3D	1S/C17H15NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,17,10,9,11,15,14,12,13,18,20,19,21/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;s9;s13;s10;s14s15;s11s15;d13;d14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s18;/rC:8.1188,-1.8245,0;7.1345,-2.0014,0;8.4632,-.8856,0;6.4881,-1.2316,0;7.8167,-.1159,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.8259,-.2849,0;;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;6.1828,.4809,0;3.4748,.0023,0;-.8653,-.5013,0;5.1981,.3068,0;2.6038,-.4989,0;4.3394,1.5082,0;6.5245,1.4207,0;2.6012,1.5123,0;8.4403,-2.2074,0;6.9644,-2.4715,0;8.9557,-.7993,0;5.996,-1.3201,0;7.989,.3535,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6456,-.4676,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;5.2851,-.1855,0;5.1111,.7992,0;2.6038,-.9989,0;
Duplicates	CHEMBL5187332_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187332_s0_t0.sdf