CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16550_s0_p0_t1 (5717)

Formula C₂₀H₁₂N₃O₈

MW 422.33

InChIKey QLAHWTNCEYYDRR-KWMYFOLHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.36

logP 0.1004

PSA 195.27

MR 107.532

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.33168

PM7_Total_Energy_ev -5540.19921

PM7_Electronic_Energy_ev -43677.77832

PM7_Dipole_Debye 22.51223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.625

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 370.02

PM7_COSMO_Volue_cubic_ang 431.6

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 6.625

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -3.4745

PM7_Electronigativity_ev 3.4745

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 1.9159102126646563

OPENEYE_Name 11-[(3~{S})-3-azaniumyl-3-carboxylato-propanoyl]-1,5-dioxo-4~{H}-pyrido[3,2-a]phenoxazine-3-carboxylate

SMILES c1cc(c2c(c1)oc-3cc(=O)c4c(c3n2)c(=O)cc([nH]4)C(=O)[O-])C(=O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC(=O)c1cccc2c1nc1c(o2)cc(=O)c2c1c(=O)cc([nH]2)C(=O)O

InChI 1/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1/fC20H12N3O8/h21-22H/q-1

InChI_3D 1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,19,8,7,4,20,12,16,15,14,6,11,9,5,10,13,18,17,23,22,21,28,27,26,25,30,24,29,31/E:(27,28)(29,30)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;d9;d7;d8;s9s11;s7s10;s8s9;s4;s12;;s16;s18s19;s5d13;s10s12;s20;s17;s18;d14;d15;d16;d17;d18;s6s11;s1;s2;s3;s7;s8;s19;s19;s20;s22;s23;s23;s23;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.771,-3.0096,0;-.874,.5136,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;;-2.6308,-1.4988,0;-.8964,-2.5132,0;-1.7588,.0143,0;-5.2449,.0182,0;.8705,.4921,0;-6.477,1.8842,0;-6.1109,.5182,0;-6.977,1.0182,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-7.843,1.5182,0;.8796,1.4921,0;-6.977,2.7503,0;-.0344,-3.0201,0;-2.6216,.5198,0;-4.3789,.5182,0;1.732,-.0157,0;-5.477,1.8842,0;-3.5117,-3.0056,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;-.8696,1.0136,0;-6.3609,.0852,0;-5.8609,.9512,0;-7.227,.5852,0;.4201,-1.2671,0;-8.093,1.0852,0;-7.593,1.9512,0;-8.276,1.7682,0;

Duplicates ChEBI16550_s0_p0_t1;ChEBI16550_s0_p7_t1;ChEBI57808_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.sdf

Formula	C₂₀H₁₂N₃O₈
MW	422.33
InChIKey	QLAHWTNCEYYDRR-KWMYFOLHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.36
logP	0.1004
PSA	195.27
MR	107.532
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.33168
PM7_Total_Energy_ev	-5540.19921
PM7_Electronic_Energy_ev	-43677.77832
PM7_Dipole_Debye	22.51223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.625
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	370.02
PM7_COSMO_Volue_cubic_ang	431.6
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	6.625
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-3.4745
PM7_Electronigativity_ev	3.4745
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	1.9159102126646563
OPENEYE_Name	11-[(3~{S})-3-azaniumyl-3-carboxylato-propanoyl]-1,5-dioxo-4~{H}-pyrido[3,2-a]phenoxazine-3-carboxylate
SMILES	c1cc(c2c(c1)oc-3cc(=O)c4c(c3n2)c(=O)cc([nH]4)C(=O)[O-])C(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC(=O)c1cccc2c1nc1c(o2)cc(=O)c2c1c(=O)cc([nH]2)C(=O)O
InChI	1/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1/fC20H12N3O8/h21-22H/q-1
InChI_3D	1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,19,8,7,4,20,12,16,15,14,6,11,9,5,10,13,18,17,23,22,21,28,27,26,25,30,24,29,31/E:(27,28)(29,30)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNNN+O-O-OOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;d9;d7;d8;s9s11;s7s10;s8s9;s4;s12;;s16;s18s19;s5d13;s10s12;s20;s17;s18;d14;d15;d16;d17;d18;s6s11;s1;s2;s3;s7;s8;s19;s19;s20;s22;s23;s23;s23;/rC:-6.1156,-2.5002,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-5.2449,-.9818,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-1.771,-3.0096,0;-.874,.5136,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;;-2.6308,-1.4988,0;-.8964,-2.5132,0;-1.7588,.0143,0;-5.2449,.0182,0;.8705,.4921,0;-6.477,1.8842,0;-6.1109,.5182,0;-6.977,1.0182,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-7.843,1.5182,0;.8796,1.4921,0;-6.977,2.7503,0;-.0344,-3.0201,0;-2.6216,.5198,0;-4.3789,.5182,0;1.732,-.0157,0;-5.477,1.8842,0;-3.5117,-3.0056,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;-.8696,1.0136,0;-6.3609,.0852,0;-5.8609,.9512,0;-7.227,.5852,0;.4201,-1.2671,0;-8.093,1.0852,0;-7.593,1.9512,0;-8.276,1.7682,0;
Duplicates	ChEBI16550_s0_p0_t1;ChEBI16550_s0_p7_t1;ChEBI57808_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16550_s0_p0_t1.sdf