CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5390_p7 (2286)

Formula C₁₀H₁₄N₂O₇

MW 274.23

InChIKey KOSRFJWDECSPRO-VAADEFRENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.68

logP -1.7132

PSA 168.64

MR 62.4662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.6193

PM7_Total_Energy_ev -3860.6021

PM7_Electronic_Energy_ev -24763.60453

PM7_Dipole_Debye 5.10328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.887

PM7_LUMO_Energy_ev 6.397

PM7_COSMO_Area_square_ang 262.96

PM7_COSMO_Volue_cubic_ang 299.06

PM7_Electron_Affinity_ev -6.397

PM7_Ionization_Energy_ev 2.887

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev 1.755

PM7_Electronigativity_ev -1.755

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 0.33175624730719516

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]amino]pentanedioate

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

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

InChI 1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/fC10H14N2O7/h11-12H/q-2

InChI_3D 1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:7,8,5,6,9,10,2,3,1,4,11,12,14,17,15,18,13,16,19/E:(13,14)(15,16)(18,19)/F:m/E:m/rA:33cCCCCCCCCCCN+NOOOOO-O-O-HHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s1s7;s4s8;s9;s1s10;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;2.0981,-2.366,0;1.5,4.3301,0;-.866,2.2321,0;1.2321,-1.866,0;1,3.4641,0;.366,-1.366,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-3.366,0;1,5.1962,0;-1.7321,1.7321,0;2.9641,-1.866,0;2.5,4.3301,0;-.866,3.2321,0;.9821,-2.299,0;1.4821,-1.433,0;.567,3.7141,0;1.433,3.2141,0;.116,-1.799,0;.616,-.933,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;.433,1.4821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates ChEBI5390_p7;ChEBI172511_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.sdf

Formula	C₁₀H₁₄N₂O₇
MW	274.23
InChIKey	KOSRFJWDECSPRO-VAADEFRENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.68
logP	-1.7132
PSA	168.64
MR	62.4662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.6193
PM7_Total_Energy_ev	-3860.6021
PM7_Electronic_Energy_ev	-24763.60453
PM7_Dipole_Debye	5.10328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.887
PM7_LUMO_Energy_ev	6.397
PM7_COSMO_Area_square_ang	262.96
PM7_COSMO_Volue_cubic_ang	299.06
PM7_Electron_Affinity_ev	-6.397
PM7_Ionization_Energy_ev	2.887
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	1.755
PM7_Electronigativity_ev	-1.755
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	0.33175624730719516
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]amino]pentanedioate
SMILES	C(=O)(C(CCC(=O)[O-])[NH3+])NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[NH3+]
InChI	1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/fC10H14N2O7/h11-12H/q-2
InChI_3D	1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:7,8,5,6,9,10,2,3,1,4,11,12,14,17,15,18,13,16,19/E:(13,14)(15,16)(18,19)/F:m/E:m/rA:33cCCCCCCCCCCN+NOOOOO-O-O-HHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s1s7;s4s8;s9;s1s10;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;2.0981,-2.366,0;1.5,4.3301,0;-.866,2.2321,0;1.2321,-1.866,0;1,3.4641,0;.366,-1.366,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-3.366,0;1,5.1962,0;-1.7321,1.7321,0;2.9641,-1.866,0;2.5,4.3301,0;-.866,3.2321,0;.9821,-2.299,0;1.4821,-1.433,0;.567,3.7141,0;1.433,3.2141,0;.116,-1.799,0;.616,-.933,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;.433,1.4821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	ChEBI5390_p7;ChEBI172511_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p7.sdf