CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03239_t0 (3514)

Formula C₁₇H₁₅N₃O₉

MW 405.32

InChIKey VZSQTOXQXPKQJX-LRQUTDIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.02

logP 3.3528

PSA 195.18

MR 98.4315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.67952

PM7_Total_Energy_ev -5500.79986

PM7_Electronic_Energy_ev -41916.27804

PM7_Dipole_Debye 6.34764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -2.086

PM7_COSMO_Area_square_ang 362.76

PM7_COSMO_Volue_cubic_ang 440.63

PM7_Electron_Affinity_ev 2.086

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.942

PM7_Electronigativity_ev 5.942

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 4.578237033195021

OPENEYE_Name (2~{S})-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid

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)/f/h18,23H

InChI_3D 1S/C17H17N3O9/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)(H,25,26)(H,27,28)/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:15,1,2,3,4,16,5,6,13,7,10,11,17,8,9,12,14,18,19,20,23,27,28,24,21,25,22,26,29/E:(2,3)(4,5)(7,8)(14,15)(19,20)(25,26,27,28)/CRV:19.5,20.5/rA:44cCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;s5d6;s8d9;;;s13;s7;s14s16;s13s17;s8;s9;s19;s20;d13;d14;d19;d20;s12;s14;s10s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s18;s27;s28;/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;-3.9061,5.5156,0;2,-1.134,0;

Duplicates DB03239_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.sdf

Formula	C₁₇H₁₅N₃O₉
MW	405.32
InChIKey	VZSQTOXQXPKQJX-LRQUTDIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.02
logP	3.3528
PSA	195.18
MR	98.4315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.67952
PM7_Total_Energy_ev	-5500.79986
PM7_Electronic_Energy_ev	-41916.27804
PM7_Dipole_Debye	6.34764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-2.086
PM7_COSMO_Area_square_ang	362.76
PM7_COSMO_Volue_cubic_ang	440.63
PM7_Electron_Affinity_ev	2.086
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.942
PM7_Electronigativity_ev	5.942
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	4.578237033195021
OPENEYE_Name	(2~{S})-2-acetamido-3-[4-(4-hydroxy-3,5-dinitro-phenoxy)phenyl]propanoic acid
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)/f/h18,23H
InChI_3D	1S/C17H17N3O9/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)(H,25,26)(H,27,28)/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:15,1,2,3,4,16,5,6,13,7,10,11,17,8,9,12,14,18,19,20,23,27,28,24,21,25,22,26,29/E:(2,3)(4,5)(7,8)(14,15)(19,20)(25,26,27,28)/CRV:19.5,20.5/rA:44cCCCCCCCCCCCCCCCCCNN+N+O-O-OOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;s5d6;s8d9;;;s13;s7;s14s16;s13s17;s8;s9;s19;s20;d13;d14;d19;d20;s12;s14;s10s11;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s18;s27;s28;/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;-3.9061,5.5156,0;2,-1.134,0;
Duplicates	DB03239_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03239_t0.sdf