CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08751_t0 (8379)

Formula C₁₂H₁₅N₅O₄

MW 293.28

InChIKey YSVJZZZGPPWEIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 1.4601

PSA 112.13

MR 75.5765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.88897

PM7_Total_Energy_ev -3782.47783

PM7_Electronic_Energy_ev -25390.17216

PM7_Dipole_Debye 9.96777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.976

PM7_COSMO_Area_square_ang 301.58

PM7_COSMO_Volue_cubic_ang 336.09

PM7_Electron_Affinity_ev 1.976

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -5.4285

PM7_Electronigativity_ev 5.4285

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 4.267720818247646

OPENEYE_Name ~{N}-methyl-~{N}-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide

SMILES c1cc(c2c(c1N(C)CCN(C(=O)C)C)non2)[N+](=O)[O-]

Canonical_SMILES CC(=O)N(CCN(c1ccc(c2c1non2)[N](=O)O)C)C

InChI 1/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

InChI_3D 1S/C12H16N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3,(H,19,20)

AuxInfo 1/0/N:8,10,9,1,2,12,11,7,5,6,3,4,13,14,16,15,17,19,18,20,21/E:(19,20)/CRV:17.5/rA:36cCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHH/rB:s1;;s3;d1s3;d2s4;;s7;;;;s11;d3;d4;s5s9s11;s7s10s12;s6;s17;d7;d17;s13s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;-2.5961,2.5079,0;-3.4621,3.0079,0;1.734,2.0079,0;-1.7301,4.0079,0;.002,2.0079,0;-.8641,2.5079,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;-1.7301,3.0079,0;.8674,-2.5037,0;1.7332,-3.0042,0;-2.5961,1.5079,0;.0011,-3.0032,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;-3.7121,2.5749,0;-3.2121,3.4409,0;-3.8951,3.2579,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.2301,4.0079,0;-2.2301,4.0079,0;-1.7301,4.5079,0;-.248,1.5749,0;.252,2.4409,0;-1.1141,2.0749,0;-.6141,2.9409,0;

Duplicates DB08751_t0;DB08751_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.sdf

Formula	C₁₂H₁₅N₅O₄
MW	293.28
InChIKey	YSVJZZZGPPWEIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	1.4601
PSA	112.13
MR	75.5765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.88897
PM7_Total_Energy_ev	-3782.47783
PM7_Electronic_Energy_ev	-25390.17216
PM7_Dipole_Debye	9.96777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.976
PM7_COSMO_Area_square_ang	301.58
PM7_COSMO_Volue_cubic_ang	336.09
PM7_Electron_Affinity_ev	1.976
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-5.4285
PM7_Electronigativity_ev	5.4285
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	4.267720818247646
OPENEYE_Name	~{N}-methyl-~{N}-[2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]acetamide
SMILES	c1cc(c2c(c1N(C)CCN(C(=O)C)C)non2)[N+](=O)[O-]
Canonical_SMILES	CC(=O)N(CCN(c1ccc(c2c1non2)[N](=O)O)C)C
InChI	1/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
InChI_3D	1S/C12H16N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3,(H,19,20)
AuxInfo	1/0/N:8,10,9,1,2,12,11,7,5,6,3,4,13,14,16,15,17,19,18,20,21/E:(19,20)/CRV:17.5/rA:36cCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHH/rB:s1;;s3;d1s3;d2s4;;s7;;;;s11;d3;d4;s5s9s11;s7s10s12;s6;s17;d7;d17;s13s14;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;-2.5961,2.5079,0;-3.4621,3.0079,0;1.734,2.0079,0;-1.7301,4.0079,0;.002,2.0079,0;-.8641,2.5079,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;-1.7301,3.0079,0;.8674,-2.5037,0;1.7332,-3.0042,0;-2.5961,1.5079,0;.0011,-3.0032,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;-3.7121,2.5749,0;-3.2121,3.4409,0;-3.8951,3.2579,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.2301,4.0079,0;-2.2301,4.0079,0;-1.7301,4.5079,0;-.248,1.5749,0;.252,2.4409,0;-1.1141,2.0749,0;-.6141,2.9409,0;
Duplicates	DB08751_t0;DB08751_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08751_t0.sdf