CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10565_p7 (4756)

Formula C₉H₁₂N₃O₅

MW 242.21

InChIKey QUAADUAOVLZBJM-KNDOYRJBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.13

logP -1.66432

PSA 155.13

MR 55.6364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.66493

PM7_Total_Energy_ev -3305.54134

PM7_Electronic_Energy_ev -19860.78167

PM7_Dipole_Debye 11.2091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.364

PM7_LUMO_Energy_ev 3.164

PM7_COSMO_Area_square_ang 248.1

PM7_COSMO_Volue_cubic_ang 271.88

PM7_Electron_Affinity_ev -3.164

PM7_Ionization_Energy_ev 6.364

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -1.6

PM7_Electronigativity_ev 1.6

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 0.2686817800167926

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylato-2-cyano-ethyl]amino]-5-oxo-pentanoate

SMILES C(#N)CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)CC#N

InChI 1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC9H12N3O5/h11-12H/q-1

InChI_3D 1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:7,6,5,1,9,8,2,4,3,10,11,12,13,15,17,14,16/E:(14,15)(16,17)/F:m/E:m/rA:29cCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5;s4s7;t1;s9;s2s8;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s11;/rC:;1.134,-1.5,0;3,0,0;2.134,-4.5,0;1,0,0;1.134,-2.5,0;1.134,-3.5,0;2,0,0;1.134,-4.5,0;-1,0,0;1.134,-5.5,0;2,-1,0;.2679,-1,0;3.5,-.866,0;2.634,-3.634,0;3.5,.866,0;2.634,-5.366,0;1,.5,0;1,-.5,0;.634,-2.5,0;1.634,-2.5,0;.634,-3.5,0;1.634,-3.5,0;2,.5,0;.634,-4.5,0;.634,-5.5,0;1.634,-5.5,0;2.433,-1.25,0;1.134,-6,0;

Duplicates ChEBI10565_p7;ChEBI140738

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.sdf

Formula	C₉H₁₂N₃O₅
MW	242.21
InChIKey	QUAADUAOVLZBJM-KNDOYRJBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.13
logP	-1.66432
PSA	155.13
MR	55.6364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.66493
PM7_Total_Energy_ev	-3305.54134
PM7_Electronic_Energy_ev	-19860.78167
PM7_Dipole_Debye	11.2091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.364
PM7_LUMO_Energy_ev	3.164
PM7_COSMO_Area_square_ang	248.1
PM7_COSMO_Volue_cubic_ang	271.88
PM7_Electron_Affinity_ev	-3.164
PM7_Ionization_Energy_ev	6.364
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-1.6
PM7_Electronigativity_ev	1.6
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	0.2686817800167926
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylato-2-cyano-ethyl]amino]-5-oxo-pentanoate
SMILES	C(#N)CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)CC#N
InChI	1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC9H12N3O5/h11-12H/q-1
InChI_3D	1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:7,6,5,1,9,8,2,4,3,10,11,12,13,15,17,14,16/E:(14,15)(16,17)/F:m/E:m/rA:29cCCCCCCCCCNN+NOOOO-O-HHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5;s4s7;t1;s9;s2s8;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s11;/rC:;1.134,-1.5,0;3,0,0;2.134,-4.5,0;1,0,0;1.134,-2.5,0;1.134,-3.5,0;2,0,0;1.134,-4.5,0;-1,0,0;1.134,-5.5,0;2,-1,0;.2679,-1,0;3.5,-.866,0;2.634,-3.634,0;3.5,.866,0;2.634,-5.366,0;1,.5,0;1,-.5,0;.634,-2.5,0;1.634,-2.5,0;.634,-3.5,0;1.634,-3.5,0;2,.5,0;.634,-4.5,0;.634,-5.5,0;1.634,-5.5,0;2.433,-1.25,0;1.134,-6,0;
Duplicates	ChEBI10565_p7;ChEBI140738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p7.sdf