CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21549_p0 (7335)

Formula C₇H₁₀NO₅

MW 188.16

InChIKey RFMMMVDNIPUKGG-LWFMEECHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP -1.5857

PSA 108.28

MR 43.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.51255

PM7_Total_Energy_ev -2660.0116

PM7_Electronic_Energy_ev -13995.45508

PM7_Dipole_Debye 4.05537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.15

PM7_LUMO_Energy_ev 2.325

PM7_COSMO_Area_square_ang 200.52

PM7_COSMO_Volue_cubic_ang 213.76

PM7_Electron_Affinity_ev -2.325

PM7_Ionization_Energy_ev 6.15

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -1.9125

PM7_Electronigativity_ev 1.9125

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 0.43158185840707963

OPENEYE_Name (2~{S})-2-(acetylammonio)pentanedioate

SMILES C(=O)(C)[NH2+]C(C(=O)[O-])CCC(=O)[O-]

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)[NH2+]C(=O)C

InChI 1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/fC7H10NO5/h8H2/q-1

InChI_3D 1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,2,3,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCCN+O-O-OOOHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,4.3301,0;-1.866,1.2321,0;-.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-3.5,4.3301,0;-1.866,.2321,0;1,0,0;-2,5.1962,0;-2.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-.933,.616,0;-.067,1.116,0;

Duplicates ChEBI21549_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.sdf

Formula	C₇H₁₀NO₅
MW	188.16
InChIKey	RFMMMVDNIPUKGG-LWFMEECHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	-1.5857
PSA	108.28
MR	43.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.51255
PM7_Total_Energy_ev	-2660.0116
PM7_Electronic_Energy_ev	-13995.45508
PM7_Dipole_Debye	4.05537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.15
PM7_LUMO_Energy_ev	2.325
PM7_COSMO_Area_square_ang	200.52
PM7_COSMO_Volue_cubic_ang	213.76
PM7_Electron_Affinity_ev	-2.325
PM7_Ionization_Energy_ev	6.15
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-1.9125
PM7_Electronigativity_ev	1.9125
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	0.43158185840707963
OPENEYE_Name	(2~{S})-2-(acetylammonio)pentanedioate
SMILES	C(=O)(C)[NH2+]C(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)[NH2+]C(=O)C
InChI	1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/fC7H10NO5/h8H2/q-1
InChI_3D	1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,2,3,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCCN+O-O-OOOHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2.5,4.3301,0;-1.866,1.2321,0;-.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;-3.5,4.3301,0;-1.866,.2321,0;1,0,0;-2,5.1962,0;-2.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-.933,.616,0;-.067,1.116,0;
Duplicates	ChEBI21549_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p0.sdf