CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3715 (1465)

Formula C₁₄H₈N₂O₆

MW 300.23

InChIKey FSBKJYLVDRVPTK-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.35

logP 1.8526

PSA 143.72

MR 75.224

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.4123

PM7_Total_Energy_ev -3970.57614

PM7_Electronic_Energy_ev -25890.25726

PM7_Dipole_Debye 2.90265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -2.136

PM7_COSMO_Area_square_ang 277.76

PM7_COSMO_Volue_cubic_ang 306.87

PM7_Electron_Affinity_ev 2.136

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -5.671

PM7_Electronigativity_ev 5.671

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 4.548831824611033

OPENEYE_Name 2-amino-3-oxo-phenoxazine-1,9-dicarboxylic acid

SMILES c1cc(c2c(c1)oc-3cc(=O)c(c(c3n2)C(=O)O)N)C(=O)O

Canonical_SMILES OC(=O)c1c2nc3c(oc2cc(=O)c1N)cccc3C(=O)O

InChI 1/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,7,4,12,6,10,8,9,5,11,13,14,16,15,17,18,21,19,22,20/E:(18,19)(20,21)/F:1,2,3,7,4,12,6,10,8,9,5,11,13,14,16,15,17,21,18,22,19,20/rA:30nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;d7;s8s10;s7s9;s4;s8;s5d11;s9;d12;d13;d14;s6s10;s13;s14;s1;s2;s3;s7;s16;s16;s21;s22;/rC:0,-1.0057,0;;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0057,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,1.5079,0;4.3398,1.5094,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;1.7339,2.0079,0;5.2049,2.0109,0;2.6038,-1.5046,0;.0019,2.0079,0;3.4729,2.0079,0;-.4326,-1.2564,0;-.4337,.2487,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.0821,1.0022,0;6.5146,.2519,0;.0019,2.5079,0;3.472,2.5079,0;

Duplicates ChEBI3715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.sdf

Formula	C₁₄H₈N₂O₆
MW	300.23
InChIKey	FSBKJYLVDRVPTK-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.35
logP	1.8526
PSA	143.72
MR	75.224
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.4123
PM7_Total_Energy_ev	-3970.57614
PM7_Electronic_Energy_ev	-25890.25726
PM7_Dipole_Debye	2.90265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-2.136
PM7_COSMO_Area_square_ang	277.76
PM7_COSMO_Volue_cubic_ang	306.87
PM7_Electron_Affinity_ev	2.136
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-5.671
PM7_Electronigativity_ev	5.671
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	4.548831824611033
OPENEYE_Name	2-amino-3-oxo-phenoxazine-1,9-dicarboxylic acid
SMILES	c1cc(c2c(c1)oc-3cc(=O)c(c(c3n2)C(=O)O)N)C(=O)O
Canonical_SMILES	OC(=O)c1c2nc3c(oc2cc(=O)c1N)cccc3C(=O)O
InChI	1/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,7,4,12,6,10,8,9,5,11,13,14,16,15,17,18,21,19,22,20/E:(18,19)(20,21)/F:1,2,3,7,4,12,6,10,8,9,5,11,13,14,16,15,17,21,18,22,19,20/rA:30nCCCCCCCCCCCCCCNNOOOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;d7;s8s10;s7s9;s4;s8;s5d11;s9;d12;d13;d14;s6s10;s13;s14;s1;s2;s3;s7;s16;s16;s21;s22;/rC:0,-1.0057,0;;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0057,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,1.5079,0;4.3398,1.5094,0;2.6012,.5067,0;6.0818,.5022,0;6.0813,-1.5062,0;1.7339,2.0079,0;5.2049,2.0109,0;2.6038,-1.5046,0;.0019,2.0079,0;3.4729,2.0079,0;-.4326,-1.2564,0;-.4337,.2487,0;.8677,-2.0033,0;4.3417,-2.0068,0;6.0821,1.0022,0;6.5146,.2519,0;.0019,2.5079,0;3.472,2.5079,0;
Duplicates	ChEBI3715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3715.sdf