CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03239_t1 (3515)

Formula C₁₇H₁₃N₃O₉

MW 403.3

InChIKey VZSQTOXQXPKQJX-DUKXDUFQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 2.12

logP 3.57

PSA 187.5

MR 101.593

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.7546

PM7_Total_Energy_ev -5477.21002

PM7_Electronic_Energy_ev -39324.61352

PM7_Dipole_Debye 6.4091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.685

PM7_LUMO_Energy_ev 3.98

PM7_COSMO_Area_square_ang 389.55

PM7_COSMO_Volue_cubic_ang 435.27

PM7_Electron_Affinity_ev -3.98

PM7_Ionization_Energy_ev 3.685

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev 0.1475

PM7_Electronigativity_ev -0.1475

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 0.002838388780169602

OPENEYE_Name (2~{S})-2-acetamido-3-[4-(3,5-dinitro-4-oxido-phenoxy)phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C)Oc2cc(c(c(c2)N(=O)=O)[O-])N(=O)=O

Canonical_SMILES CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)O

InChI 1/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/p-2/fC17H13N3O9/h22h,18H/q-2

InChI_3D 1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,16,5,6,13,7,10,11,17,8,9,12,14,18,19,20,23,27,24,28,21,25,22,26,29/E:(2,3)(4,5)(7,8)(14,15)(19,20)(23,24)(25,26,27,28)/F:m/E:m/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCCCNNNOOOOOOO-O-OHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;s5d6;s8d9;;;s13;s7;s14s16;s13s17;s8;s9;d19;d20;d13;d14;d19;d20;s12;s14;s10s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;-1,-2,0;-3.4657,3.7579,0;-1.7307,6.763,0;-3.4627,2.7579,0;-2.5952,7.2656,0;-1,-3.7321,0;1.5,-2.866,0;-4.3332,4.2554,0;-.8632,7.2605,0;-3.4731,5.7656,0;1.5,-1.134,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;

Duplicates DB03239_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.sdf

Formula	C₁₇H₁₃N₃O₉
MW	403.3
InChIKey	VZSQTOXQXPKQJX-DUKXDUFQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	2.12
logP	3.57
PSA	187.5
MR	101.593
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.7546
PM7_Total_Energy_ev	-5477.21002
PM7_Electronic_Energy_ev	-39324.61352
PM7_Dipole_Debye	6.4091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.685
PM7_LUMO_Energy_ev	3.98
PM7_COSMO_Area_square_ang	389.55
PM7_COSMO_Volue_cubic_ang	435.27
PM7_Electron_Affinity_ev	-3.98
PM7_Ionization_Energy_ev	3.685
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	0.1475
PM7_Electronigativity_ev	-0.1475
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	0.002838388780169602
OPENEYE_Name	(2~{S})-2-acetamido-3-[4-(3,5-dinitro-4-oxido-phenoxy)phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C)Oc2cc(c(c(c2)N(=O)=O)[O-])N(=O)=O
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)O
InChI	1/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/p-2/fC17H13N3O9/h22h,18H/q-2
InChI_3D	1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,16,5,6,13,7,10,11,17,8,9,12,14,18,19,20,23,27,24,28,21,25,22,26,29/E:(2,3)(4,5)(7,8)(14,15)(19,20)(23,24)(25,26,27,28)/F:m/E:m/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCCCNNNOOOOOOO-O-OHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;s5d6;s8d9;;;s13;s7;s14s16;s13s17;s8;s9;d19;d20;d13;d14;d19;d20;s12;s14;s10s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;-1,-2,0;-3.4657,3.7579,0;-1.7307,6.763,0;-3.4627,2.7579,0;-2.5952,7.2656,0;-1,-3.7321,0;1.5,-2.866,0;-4.3332,4.2554,0;-.8632,7.2605,0;-3.4731,5.7656,0;1.5,-1.134,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;
Duplicates	DB03239_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t1.sdf