CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4491 (1785)

Formula C₁₄H₉NO₃

MW 239.23

InChIKey MPLDCQODSRHTBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.02

logP 2.5606

PSA 63.33

MR 67.738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.98898

PM7_Total_Energy_ev -2912.43834

PM7_Electronic_Energy_ev -17561.08811

PM7_Dipole_Debye 3.43747

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 252.98

PM7_COSMO_Volue_cubic_ang 265.24

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.5921410132689986

OPENEYE_Name 7-hydroxy-2-phenyl-3,1-benzoxazin-4-one

SMILES c1ccc(cc1)c2nc3cc(ccc3c(=O)o2)O

Canonical_SMILES Oc1ccc2c(c1)nc(oc2=O)c1ccccc1

InChI 1/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H

InChI_3D 1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;s11d13;d14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:6.0818,-2.5087,0;5.2171,-3.0112,0;6.0847,-1.5087,0;4.3466,-2.5085,0;5.2143,-1.006,0;.8679,.5079,0;;.8679,-1.5033,0;4.3408,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;0,-1.0056,0;3.4748,-1.0033,0;2.6012,.5067,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;-.8653,-1.5069,0;6.5148,-2.7587,0;5.2178,-3.5112,0;6.5181,-1.2593,0;3.9144,-2.7597,0;5.2158,-.506,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;-.8646,-2.0069,0;

Duplicates ChEBI4491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.sdf

Formula	C₁₄H₉NO₃
MW	239.23
InChIKey	MPLDCQODSRHTBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.02
logP	2.5606
PSA	63.33
MR	67.738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.98898
PM7_Total_Energy_ev	-2912.43834
PM7_Electronic_Energy_ev	-17561.08811
PM7_Dipole_Debye	3.43747
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	252.98
PM7_COSMO_Volue_cubic_ang	265.24
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.5921410132689986
OPENEYE_Name	7-hydroxy-2-phenyl-3,1-benzoxazin-4-one
SMILES	c1ccc(cc1)c2nc3cc(ccc3c(=O)o2)O
Canonical_SMILES	Oc1ccc2c(c1)nc(oc2=O)c1ccccc1
InChI	1/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H
InChI_3D	1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10;s11d13;d14;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:6.0818,-2.5087,0;5.2171,-3.0112,0;6.0847,-1.5087,0;4.3466,-2.5085,0;5.2143,-1.006,0;.8679,.5079,0;;.8679,-1.5033,0;4.3408,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;0,-1.0056,0;3.4748,-1.0033,0;2.6012,.5067,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;-.8653,-1.5069,0;6.5148,-2.7587,0;5.2178,-3.5112,0;6.5181,-1.2593,0;3.9144,-2.7597,0;5.2158,-.506,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;-.8646,-2.0069,0;
Duplicates	ChEBI4491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4491.sdf