CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192369_t0 (106002)

Formula C₁₄H₁₂N₂O₃

MW 256.26

InChIKey YJPUKVVGBLRGID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 1.4197

PSA 53.96

MR 79.4972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.59222

PM7_Total_Energy_ev -3136.03355

PM7_Electronic_Energy_ev -20871.92249

PM7_Dipole_Debye 2.25039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.147

PM7_LUMO_Energy_ev -1.826

PM7_COSMO_Area_square_ang 262.16

PM7_COSMO_Volue_cubic_ang 287.94

PM7_Electron_Affinity_ev 1.826

PM7_Ionization_Energy_ev 8.147

PM7_Energy_Gap_ev 6.321

PM7_Global_Hardness_ev 3.1605

PM7_Global_Softness_ev 0.31640563202024996

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.790125

PM7_Electrophilicity_ev 3.9337418525549754

OPENEYE_Name 1,6-dimethoxy-5-oxido-phenazin-5-ium

SMILES c1cc2c(c(c1)OC)[n+](c3cccc(c3n2)OC)[O-]

Canonical_SMILES COC1CCCC2C1N(O)C1C(N2)C(OC)CCC1

InChI 1/C14H12N2O3/c1-18-11-7-4-6-10-13(11)15-9-5-3-8-12(19-2)14(9)16(10)17/h3-8H,1-2H3

InChI_3D 1S/C14H26N2O3/c1-18-11-7-4-6-10-13(11)15-9-5-3-8-12(19-2)14(9)16(10)17/h9-15,17H,3-8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,6,5,7,9,11,12,8,10,15,16,17,18,19/CRV:16.5/rA:31nCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d6s8;d5s10;;;s7d8;d9s10;s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:0,-1.0056,0;5.2154,.0028,0;.8679,-1.5034,0;4.3415,.5093,0;;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;1.7358,0,0;4.3422,-1.5069,0;.8679,.5078,0;3.4746,-3.006,0;.0019,2.0078,0;2.6038,-1.5045,0;2.6012,.5067,0;2.5985,1.5067,0;4.3412,-2.5069,0;.8679,1.5078,0;-.4327,-1.2562,0;5.6486,.2525,0;.8677,-2.0034,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,-1.2557,0;3.2251,-2.5727,0;3.0414,-3.2556,0;3.7242,-3.4393,0;.2519,2.4408,0;-.2481,1.5748,0;-.4311,2.2578,0;

Duplicates ChEBI192369_t0;ChEBI192369_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.sdf

Formula	C₁₄H₁₂N₂O₃
MW	256.26
InChIKey	YJPUKVVGBLRGID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	1.4197
PSA	53.96
MR	79.4972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.59222
PM7_Total_Energy_ev	-3136.03355
PM7_Electronic_Energy_ev	-20871.92249
PM7_Dipole_Debye	2.25039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.147
PM7_LUMO_Energy_ev	-1.826
PM7_COSMO_Area_square_ang	262.16
PM7_COSMO_Volue_cubic_ang	287.94
PM7_Electron_Affinity_ev	1.826
PM7_Ionization_Energy_ev	8.147
PM7_Energy_Gap_ev	6.321
PM7_Global_Hardness_ev	3.1605
PM7_Global_Softness_ev	0.31640563202024996
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.790125
PM7_Electrophilicity_ev	3.9337418525549754
OPENEYE_Name	1,6-dimethoxy-5-oxido-phenazin-5-ium
SMILES	c1cc2c(c(c1)OC)[n+](c3cccc(c3n2)OC)[O-]
Canonical_SMILES	COC1CCCC2C1N(O)C1C(N2)C(OC)CCC1
InChI	1/C14H12N2O3/c1-18-11-7-4-6-10-13(11)15-9-5-3-8-12(19-2)14(9)16(10)17/h3-8H,1-2H3
InChI_3D	1S/C14H26N2O3/c1-18-11-7-4-6-10-13(11)15-9-5-3-8-12(19-2)14(9)16(10)17/h9-15,17H,3-8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,6,5,7,9,11,12,8,10,15,16,17,18,19/CRV:16.5/rA:31nCCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d6s8;d5s10;;;s7d8;d9s10;s16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:0,-1.0056,0;5.2154,.0028,0;.8679,-1.5034,0;4.3415,.5093,0;;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;1.7358,0,0;4.3422,-1.5069,0;.8679,.5078,0;3.4746,-3.006,0;.0019,2.0078,0;2.6038,-1.5045,0;2.6012,.5067,0;2.5985,1.5067,0;4.3412,-2.5069,0;.8679,1.5078,0;-.4327,-1.2562,0;5.6486,.2525,0;.8677,-2.0034,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,-1.2557,0;3.2251,-2.5727,0;3.0414,-3.2556,0;3.7242,-3.4393,0;.2519,2.4408,0;-.2481,1.5748,0;-.4311,2.2578,0;
Duplicates	ChEBI192369_t0;ChEBI192369_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192369_t0.sdf