CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6332_p7 (2752)

Formula C₁₂H₁₇N₂O₅

MW 269.28

InChIKey UYDZYCPIQSRXKU-XASDJUHHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP -0.6118

PSA 131.34

MR 67.7204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.86281

PM7_Total_Energy_ev -3553.99484

PM7_Electronic_Energy_ev -23534.50148

PM7_Dipole_Debye 14.37193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.23

PM7_LUMO_Energy_ev 2.773

PM7_COSMO_Area_square_ang 284.25

PM7_COSMO_Volue_cubic_ang 316.05

PM7_Electron_Affinity_ev -2.773

PM7_Ionization_Energy_ev 6.23

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -1.7285

PM7_Electronigativity_ev 1.7285

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 0.33185740864156393

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

SMILES C1(=C)CC1CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/fC12H17N2O5/h13-14H/q-1

InChI_3D 1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s1s6;s3;s7;s8;s4s9;s5s10;s12;s3s11;d3;d4;d5;s4;s5;s2;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s13;/rC:;-.8658,-.5005,0;-2.7384,2.4534,0;-.39,2.9195,0;-5.6797,3.6146,0;1,0,0;.5,.8682,0;-3.5047,3.0959,0;-.2663,1.5107,0;-4.271,3.7384,0;-1.0326,2.1532,0;-5.0372,4.3809,0;-5.8035,5.0234,0;-1.7988,2.7957,0;-2.9117,1.4685,0;.5948,2.7462,0;-5.3374,2.6751,0;-.7324,3.8591,0;-6.6646,3.7879,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.1834,3.479,0;-3.8259,2.7127,0;-.5875,1.1276,0;.055,1.8938,0;-3.9497,4.1215,0;-4.5922,3.3553,0;-1.3538,1.7701,0;-4.716,4.764,0;-5.4823,5.4066,0;-6.1248,4.6403,0;-1.7122,3.2882,0;-6.1866,5.3447,0;

Duplicates ChEBI6332_p7;ChEBI136292_s0_p7;ChEBI136293_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.sdf

Formula	C₁₂H₁₇N₂O₅
MW	269.28
InChIKey	UYDZYCPIQSRXKU-XASDJUHHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	-0.6118
PSA	131.34
MR	67.7204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.86281
PM7_Total_Energy_ev	-3553.99484
PM7_Electronic_Energy_ev	-23534.50148
PM7_Dipole_Debye	14.37193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.23
PM7_LUMO_Energy_ev	2.773
PM7_COSMO_Area_square_ang	284.25
PM7_COSMO_Volue_cubic_ang	316.05
PM7_Electron_Affinity_ev	-2.773
PM7_Ionization_Energy_ev	6.23
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-1.7285
PM7_Electronigativity_ev	1.7285
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	0.33185740864156393
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylato-2-[(1~{S})-2-methylenecyclopropyl]ethyl]amino]-5-oxo-pentanoate
SMILES	C1(=C)CC1CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/fC12H17N2O5/h13-14H/q-1
InChI_3D	1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s1s6;s3;s7;s8;s4s9;s5s10;s12;s3s11;d3;d4;d5;s4;s5;s2;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s13;/rC:;-.8658,-.5005,0;-2.7384,2.4534,0;-.39,2.9195,0;-5.6797,3.6146,0;1,0,0;.5,.8682,0;-3.5047,3.0959,0;-.2663,1.5107,0;-4.271,3.7384,0;-1.0326,2.1532,0;-5.0372,4.3809,0;-5.8035,5.0234,0;-1.7988,2.7957,0;-2.9117,1.4685,0;.5948,2.7462,0;-5.3374,2.6751,0;-.7324,3.8591,0;-6.6646,3.7879,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.1834,3.479,0;-3.8259,2.7127,0;-.5875,1.1276,0;.055,1.8938,0;-3.9497,4.1215,0;-4.5922,3.3553,0;-1.3538,1.7701,0;-4.716,4.764,0;-5.4823,5.4066,0;-6.1248,4.6403,0;-1.7122,3.2882,0;-6.1866,5.3447,0;
Duplicates	ChEBI6332_p7;ChEBI136292_s0_p7;ChEBI136293_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p7.sdf