CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15945_t1 (12671)

Formula C₁₆H₇N₂O₅

MW 307.24

InChIKey OKPNYGAWTYOBFZ-YVBWSIJNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP 1.8325

PSA 113.26

MR 81.987

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.08639

PM7_Total_Energy_ev -3908.99814

PM7_Electronic_Energy_ev -25505.22229

PM7_Dipole_Debye 21.59161

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.941

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 289.97

PM7_COSMO_Volue_cubic_ang 315.47

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 5.941

PM7_Energy_Gap_ev 6.375

PM7_Global_Hardness_ev 3.1875

PM7_Global_Softness_ev 0.3137254901960784

PM7_Chemical_Potential_ev -2.7535

PM7_Electronigativity_ev 2.7535

PM7_Back_Donation_Energy_ev -0.796875

PM7_Electrophilicity_ev 1.1892960392156864

OPENEYE_Name 1,5-dioxo-4~{H}-pyrido[3,2-a]phenoxazine-3-carboxylate

SMILES c1ccc2c(c1)nc-3c4c(=O)cc([nH]c4c(=O)cc3o2)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(=O)c2c([nH]1)c(=O)cc1c2nc2ccccc2o1

InChI 1/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)/p-1/fC16H7N2O5/h18H/q-1

InChI_3D 1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,12,7,11,9,14,8,15,6,10,13,16,18,17,22,19,20,23,21/E:(21,22)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCCNNOOOOO-HHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5s6;d6;d5;;s6;s10s12;d12s13;s11;s10s11;s7d13;d14;d16;s8s15;d9;s16;s1;s2;s3;s4;s5;s12;s17;/rC:-6.1156,-1.4914,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-.874,.5136,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.7588,.0143,0;-.8877,-1.5106,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8964,-2.5132,0;-2.6355,-2.5051,0;.8705,.4921,0;-.0106,-1.0132,0;-3.5031,-.9878,0;-.0344,-3.0201,0;1.732,-.0157,0;-3.5117,-3.0056,0;-2.6216,.5198,0;.8796,1.4921,0;-6.5494,-1.2427,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-5.2444,-3.4996,0;-.8696,1.0136,0;-1.774,-3.5096,0;.4201,-1.2671,0;

Duplicates DB15945_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.sdf

Formula	C₁₆H₇N₂O₅
MW	307.24
InChIKey	OKPNYGAWTYOBFZ-YVBWSIJNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	1.8325
PSA	113.26
MR	81.987
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.08639
PM7_Total_Energy_ev	-3908.99814
PM7_Electronic_Energy_ev	-25505.22229
PM7_Dipole_Debye	21.59161
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.941
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	289.97
PM7_COSMO_Volue_cubic_ang	315.47
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	5.941
PM7_Energy_Gap_ev	6.375
PM7_Global_Hardness_ev	3.1875
PM7_Global_Softness_ev	0.3137254901960784
PM7_Chemical_Potential_ev	-2.7535
PM7_Electronigativity_ev	2.7535
PM7_Back_Donation_Energy_ev	-0.796875
PM7_Electrophilicity_ev	1.1892960392156864
OPENEYE_Name	1,5-dioxo-4~{H}-pyrido[3,2-a]phenoxazine-3-carboxylate
SMILES	c1ccc2c(c1)nc-3c4c(=O)cc([nH]c4c(=O)cc3o2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(=O)c2c([nH]1)c(=O)cc1c2nc2ccccc2o1
InChI	1/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)/p-1/fC16H7N2O5/h18H/q-1
InChI_3D	1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,12,7,11,9,14,8,15,6,10,13,16,18,17,22,19,20,23,21/E:(21,22)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCCNNOOOOO-HHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5s6;d6;d5;;s6;s10s12;d12s13;s11;s10s11;s7d13;d14;d16;s8s15;d9;s16;s1;s2;s3;s4;s5;s12;s17;/rC:-6.1156,-1.4914,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-5.2449,-2.9996,0;-.874,.5136,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.7588,.0143,0;-.8877,-1.5106,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8964,-2.5132,0;-2.6355,-2.5051,0;.8705,.4921,0;-.0106,-1.0132,0;-3.5031,-.9878,0;-.0344,-3.0201,0;1.732,-.0157,0;-3.5117,-3.0056,0;-2.6216,.5198,0;.8796,1.4921,0;-6.5494,-1.2427,0;-6.5483,-2.7508,0;-5.2449,-.4818,0;-5.2444,-3.4996,0;-.8696,1.0136,0;-1.774,-3.5096,0;.4201,-1.2671,0;
Duplicates	DB15945_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15945_t1.sdf