CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34480 (10993)

Formula C₁₄H₁₁NO₃

MW 241.25

InChIKey CRCWUBLTFGOMDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.6915

PSA 52.33

MR 68.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.61001

PM7_Total_Energy_ev -2938.25534

PM7_Electronic_Energy_ev -17854.10249

PM7_Dipole_Debye 6.89746

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 262.06

PM7_COSMO_Volue_cubic_ang 272.85

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 4.061047306535412

OPENEYE_Name 7-ethoxyphenoxazin-3-one

SMILES c1cc(cc2c1nc-3ccc(=O)cc3o2)OCC

Canonical_SMILES CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1

InChI 1/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3

InChI_3D 1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3

AuxInfo 1/0/N:13,14,8,2,7,1,9,3,12,6,11,4,10,5,15,16,18,17/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s10;s8s9;;s13;s4d11;d12;s5s10;s6s14;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;-.8623,-3.507,0;-.8638,-2.507,0;2.6012,.5067,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3623,-3.5062,0;-1.3623,-3.5078,0;-.8615,-4.007,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;

Duplicates ChEBI34480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.sdf

Formula	C₁₄H₁₁NO₃
MW	241.25
InChIKey	CRCWUBLTFGOMDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.6915
PSA	52.33
MR	68.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.61001
PM7_Total_Energy_ev	-2938.25534
PM7_Electronic_Energy_ev	-17854.10249
PM7_Dipole_Debye	6.89746
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	262.06
PM7_COSMO_Volue_cubic_ang	272.85
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	4.061047306535412
OPENEYE_Name	7-ethoxyphenoxazin-3-one
SMILES	c1cc(cc2c1nc-3ccc(=O)cc3o2)OCC
Canonical_SMILES	CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1
InChI	1/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3
InChI_3D	1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3
AuxInfo	1/0/N:13,14,8,2,7,1,9,3,12,6,11,4,10,5,15,16,18,17/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s7s10;s8s9;;s13;s4d11;d12;s5s10;s6s14;s1;s2;s3;s7;s8;s9;s13;s13;s13;s14;s14;/rC:.8679,.5079,0;;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;-.8623,-3.507,0;-.8638,-2.507,0;2.6012,.5067,0;6.0813,-1.5062,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.0079,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3623,-3.5062,0;-1.3623,-3.5078,0;-.8615,-4.007,0;-1.3638,-2.5078,0;-.3638,-2.5062,0;
Duplicates	ChEBI34480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34480.sdf