CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192368_t1 (106001)

Formula C₁₃H₁₀N₂O₃

MW 242.23

InChIKey REXYCMKIWYTGET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.5307

PSA 67.81

MR 68.926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.83816

PM7_Total_Energy_ev -2986.75296

PM7_Electronic_Energy_ev -18881.49262

PM7_Dipole_Debye 1.70443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 246.34

PM7_COSMO_Volue_cubic_ang 265.24

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 3.697337783570523

OPENEYE_Name 6-methoxy-10-oxo-phenazin-1-ol

SMILES c1cc2c(c(c1)O)n(=O)c3cccc(c3n2)OC

Canonical_SMILES COc1cccc2c1nc1cccc(c1n2=O)O

InChI 1/C13H10N2O3/c1-18-11-7-3-5-9-12(11)14-8-4-2-6-10(16)13(8)15(9)17/h2-7,16H,1H3

InChI_3D 1S/C13H10N2O3/c1-18-11-7-3-5-9-12(11)14-8-4-2-6-10(16)13(8)15(9)17/h2-7,16H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,9,11,12,8,10,14,15,16,17,18/CRV:15.5/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d5s10;d6s8;;s7d8;d9s10;s11;d15;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/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;.8679,.5078,0;4.3422,-1.5069,0;3.4746,-3.006,0;2.6038,-1.5045,0;2.6012,.5067,0;.8679,1.5078,0;2.5985,1.5067,0;4.3412,-2.5069,0;-.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;.4349,1.7578,0;

Duplicates ChEBI192368_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.sdf

Formula	C₁₃H₁₀N₂O₃
MW	242.23
InChIKey	REXYCMKIWYTGET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.5307
PSA	67.81
MR	68.926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.83816
PM7_Total_Energy_ev	-2986.75296
PM7_Electronic_Energy_ev	-18881.49262
PM7_Dipole_Debye	1.70443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	246.34
PM7_COSMO_Volue_cubic_ang	265.24
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	3.697337783570523
OPENEYE_Name	6-methoxy-10-oxo-phenazin-1-ol
SMILES	c1cc2c(c(c1)O)n(=O)c3cccc(c3n2)OC
Canonical_SMILES	COc1cccc2c1nc1cccc(c1n2=O)O
InChI	1/C13H10N2O3/c1-18-11-7-3-5-9-12(11)14-8-4-2-6-10(16)13(8)15(9)17/h2-7,16H,1H3
InChI_3D	1S/C13H10N2O3/c1-18-11-7-3-5-9-12(11)14-8-4-2-6-10(16)13(8)15(9)17/h2-7,16H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,9,11,12,8,10,14,15,16,17,18/CRV:15.5/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4s8;d7;d5s10;d6s8;;s7d8;d9s10;s11;d15;s12s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;/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;.8679,.5078,0;4.3422,-1.5069,0;3.4746,-3.006,0;2.6038,-1.5045,0;2.6012,.5067,0;.8679,1.5078,0;2.5985,1.5067,0;4.3412,-2.5069,0;-.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;.4349,1.7578,0;
Duplicates	ChEBI192368_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192368_t1.sdf