CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21549_p7 (7336)

Formula C₇H₉NO₅

MW 187.15

InChIKey RFMMMVDNIPUKGG-WUJOIRHENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.1686

PSA 103.7

MR 42.3083

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.95678

PM7_Total_Energy_ev -2646.61808

PM7_Electronic_Energy_ev -12983.21866

PM7_Dipole_Debye 10.66877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.046

PM7_LUMO_Energy_ev 6.959

PM7_COSMO_Area_square_ang 209.43

PM7_COSMO_Volue_cubic_ang 215.5

PM7_Electron_Affinity_ev -6.959

PM7_Ionization_Energy_ev 2.046

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev 2.4565

PM7_Electronigativity_ev -2.4565

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 0.6701157412548584

OPENEYE_Name (2~{S})-2-acetamidopentanedioate

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

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=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-2/fC7H9NO5/h8H/q-2

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)/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:22cCCCCCCCNO-O-OOOHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;2.5,4.3301,0;-.866,3.2321,0;1,0,0;1,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;

Duplicates ChEBI21549_p7;ChEBI44337;ChEBI195260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.sdf

Formula	C₇H₉NO₅
MW	187.15
InChIKey	RFMMMVDNIPUKGG-WUJOIRHENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.1686
PSA	103.7
MR	42.3083
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.95678
PM7_Total_Energy_ev	-2646.61808
PM7_Electronic_Energy_ev	-12983.21866
PM7_Dipole_Debye	10.66877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.046
PM7_LUMO_Energy_ev	6.959
PM7_COSMO_Area_square_ang	209.43
PM7_COSMO_Volue_cubic_ang	215.5
PM7_Electron_Affinity_ev	-6.959
PM7_Ionization_Energy_ev	2.046
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	2.4565
PM7_Electronigativity_ev	-2.4565
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	0.6701157412548584
OPENEYE_Name	(2~{S})-2-acetamidopentanedioate
SMILES	C(=O)(C)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=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-2/fC7H9NO5/h8H/q-2
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)/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:22cCCCCCCCNO-O-OOOHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;2.5,4.3301,0;-.866,3.2321,0;1,0,0;1,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;
Duplicates	ChEBI21549_p7;ChEBI44337;ChEBI195260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21549_p7.sdf