CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191667_s0_p7 (105442)

Formula C₁₂H₁₄N₃O₅

MW 280.26

InChIKey GCENCHHONAGMNP-IZLBIYMENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

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 -2.3

logP -0.2329

PSA 143.37

MR 70.6736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.58829

PM7_Total_Energy_ev -3698.84516

PM7_Electronic_Energy_ev -22728.17256

PM7_Dipole_Debye 25.72682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.17

PM7_LUMO_Energy_ev 2.021

PM7_COSMO_Area_square_ang 296.15

PM7_COSMO_Volue_cubic_ang 313.81

PM7_Electron_Affinity_ev -2.021

PM7_Ionization_Energy_ev 5.17

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -1.5745

PM7_Electronigativity_ev 1.5745

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 0.34474346405228756

OPENEYE_Name 4-[2-[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]hydrazino]benzoate

SMILES c1cc(ccc1C(=O)[O-])NNC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(CC[C@H](C(=O)O)[NH3+])NNc1ccc(cc1)C(=O)O

InChI 1/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/p-1/fC12H14N3O5/h13,15H/q-1

InChI_3D 1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,16,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/F:m/E:m/rA:34cCCCCCCCCCCCCN+NNOOOO-O-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s9s11;s12;s6;s8s14;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s15;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;3.9641,5.1444,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;4.3301,6.5104,0;0,3.0104,0;.866,3.5104,0;-.866,-1.5,0;0,5.0104,0;3.4641,4.2783,0;.866,-1.5,0;4.9641,5.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;3.2141,6.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;-.433,3.2604,0;1.299,3.2604,0;4.7631,6.7604,0;

Duplicates ChEBI191667_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.sdf

Formula	C₁₂H₁₄N₃O₅
MW	280.26
InChIKey	GCENCHHONAGMNP-IZLBIYMENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
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	-2.3
logP	-0.2329
PSA	143.37
MR	70.6736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.58829
PM7_Total_Energy_ev	-3698.84516
PM7_Electronic_Energy_ev	-22728.17256
PM7_Dipole_Debye	25.72682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.17
PM7_LUMO_Energy_ev	2.021
PM7_COSMO_Area_square_ang	296.15
PM7_COSMO_Volue_cubic_ang	313.81
PM7_Electron_Affinity_ev	-2.021
PM7_Ionization_Energy_ev	5.17
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-1.5745
PM7_Electronigativity_ev	1.5745
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	0.34474346405228756
OPENEYE_Name	4-[2-[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]hydrazino]benzoate
SMILES	c1cc(ccc1C(=O)[O-])NNC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(CC[C@H](C(=O)O)[NH3+])NNc1ccc(cc1)C(=O)O
InChI	1/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/p-1/fC12H14N3O5/h13,15H/q-1
InChI_3D	1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,16,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/F:m/E:m/rA:34cCCCCCCCCCCCCN+NNOOOO-O-HHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s9s11;s12;s6;s8s14;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s15;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;3.9641,5.1444,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;4.3301,6.5104,0;0,3.0104,0;.866,3.5104,0;-.866,-1.5,0;0,5.0104,0;3.4641,4.2783,0;.866,-1.5,0;4.9641,5.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;3.2141,6.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;-.433,3.2604,0;1.299,3.2604,0;4.7631,6.7604,0;
Duplicates	ChEBI191667_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p7.sdf