CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01634_p7_t0 (1874)

Formula C₁₄H₁₅N₄O₄

MW 303.3

InChIKey AZUQIXJQZOMXAS-OOEDIDLRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP 0.0719

PSA 139.19

MR 79.2471

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.20257

PM7_Total_Energy_ev -3848.40105

PM7_Electronic_Energy_ev -26272.99128

PM7_Dipole_Debye 4.49542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.606

PM7_LUMO_Energy_ev 2.067

PM7_COSMO_Area_square_ang 311.82

PM7_COSMO_Volue_cubic_ang 342.21

PM7_Electron_Affinity_ev -2.067

PM7_Ionization_Energy_ev 5.606

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -1.7695

PM7_Electronigativity_ev 1.7695

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 0.4080711911898866

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(1~{R})-4-oxido-6-oxo-3-[2-(2-pyridyl)hydrazino]cyclohexa-2,4-dien-1-yl]propanoate

SMILES c1ccnc(c1)NNC2=CC(C(=O)C=C2[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)[NH3+]

InChI 1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/p-1/fC14H15N4O4/h20h,15,18H/q-1

InChI_3D 1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/p+1/t8-,9+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,20,22/E:(21,22)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+NNOOO-O-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6s8;s6;;s7s10;s12;s11s13;d4s5;s14;s5;s8s17;d10;d11;s9;s11;s1;s2;s3;s4;s6;s7;s12;s13;s13;s14;s16;s16;s17;s18;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,5.0003,0;3.4729,2.9899,0;2.6054,3.4976,0;2.6054,4.5028,0;4.3404,4.5028,0;6.2295,1.2629,0;4.3404,3.4976,0;4.9454,1.8555,0;5.2912,.9171,0;0,2.0104,0;5.6369,-.0212,0;1.735,2.0001,0;1.7379,3.0001,0;5.2057,5.004,0;6.3993,2.2483,0;1.7401,5.004,0;6.9981,.6231,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4729,5.5003,0;3.4729,2.4899,0;4.8327,3.5854,0;4.4763,1.6826,0;5.4146,2.0283,0;4.822,.7443,0;6.106,.1517,0;5.1677,-.1941,0;2.1673,1.7489,0;1.3057,3.2514,0;5.8097,-.4904,0;

Duplicates DB01634_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.sdf

Formula	C₁₄H₁₅N₄O₄
MW	303.3
InChIKey	AZUQIXJQZOMXAS-OOEDIDLRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	0.0719
PSA	139.19
MR	79.2471
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.20257
PM7_Total_Energy_ev	-3848.40105
PM7_Electronic_Energy_ev	-26272.99128
PM7_Dipole_Debye	4.49542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.606
PM7_LUMO_Energy_ev	2.067
PM7_COSMO_Area_square_ang	311.82
PM7_COSMO_Volue_cubic_ang	342.21
PM7_Electron_Affinity_ev	-2.067
PM7_Ionization_Energy_ev	5.606
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-1.7695
PM7_Electronigativity_ev	1.7695
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	0.4080711911898866
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(1~{R})-4-oxido-6-oxo-3-[2-(2-pyridyl)hydrazino]cyclohexa-2,4-dien-1-yl]propanoate
SMILES	c1ccnc(c1)NNC2=CC(C(=O)C=C2[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)[NH3+]
InChI	1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/p-1/fC14H15N4O4/h20h,15,18H/q-1
InChI_3D	1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/p+1/t8-,9+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,7,6,12,14,8,10,9,5,11,16,15,18,17,19,21,20,22/E:(21,22)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+NNOOO-O-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6s8;s6;;s7s10;s12;s11s13;d4s5;s14;s5;s8s17;d10;d11;s9;s11;s1;s2;s3;s4;s6;s7;s12;s13;s13;s14;s16;s16;s17;s18;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4729,5.0003,0;3.4729,2.9899,0;2.6054,3.4976,0;2.6054,4.5028,0;4.3404,4.5028,0;6.2295,1.2629,0;4.3404,3.4976,0;4.9454,1.8555,0;5.2912,.9171,0;0,2.0104,0;5.6369,-.0212,0;1.735,2.0001,0;1.7379,3.0001,0;5.2057,5.004,0;6.3993,2.2483,0;1.7401,5.004,0;6.9981,.6231,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4729,5.5003,0;3.4729,2.4899,0;4.8327,3.5854,0;4.4763,1.6826,0;5.4146,2.0283,0;4.822,.7443,0;6.106,.1517,0;5.1677,-.1941,0;2.1673,1.7489,0;1.3057,3.2514,0;5.8097,-.4904,0;
Duplicates	DB01634_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01634_p7_t0.sdf