CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04075 (4372)

Formula C₇H₁₁NO₅

MW 189.17

InChIKey RFMMMVDNIPUKGG-SOMQBULBNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.1686

PSA 103.7

MR 42.3083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.49206

PM7_Total_Energy_ev -2672.44671

PM7_Electronic_Energy_ev -13784.30013

PM7_Dipole_Debye 5.31619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 213.59

PM7_COSMO_Volue_cubic_ang 218.43

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 10.408

PM7_Global_Hardness_ev 5.204

PM7_Global_Softness_ev 0.1921598770176787

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.301

PM7_Electrophilicity_ev 2.525569657955419

OPENEYE_Name (2~{S})-2-acetamidopentanedioic acid

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)/f/h8,10,12H

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:4,6,5,1,7,2,3,8,9,10,12,11,13/E:(10,11)(12,13)/F:4,6,5,1,7,2,3,8,9,12,10,13,11/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s12;s13;/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;1,0,0;1,5.1962,0;-1.7321,1.7321,0;2.5,4.3301,0;-.866,3.2321,0;-.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;2.75,4.7631,0;-1.299,3.4821,0;

Duplicates DB04075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.sdf

Formula	C₇H₁₁NO₅
MW	189.17
InChIKey	RFMMMVDNIPUKGG-SOMQBULBNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.1686
PSA	103.7
MR	42.3083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.49206
PM7_Total_Energy_ev	-2672.44671
PM7_Electronic_Energy_ev	-13784.30013
PM7_Dipole_Debye	5.31619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	213.59
PM7_COSMO_Volue_cubic_ang	218.43
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	10.408
PM7_Global_Hardness_ev	5.204
PM7_Global_Softness_ev	0.1921598770176787
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.301
PM7_Electrophilicity_ev	2.525569657955419
OPENEYE_Name	(2~{S})-2-acetamidopentanedioic acid
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)/f/h8,10,12H
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:4,6,5,1,7,2,3,8,9,10,12,11,13/E:(10,11)(12,13)/F:4,6,5,1,7,2,3,8,9,12,10,13,11/rA:24cCCCCCCCNOOOOOHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s12;s13;/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;1,0,0;1,5.1962,0;-1.7321,1.7321,0;2.5,4.3301,0;-.866,3.2321,0;-.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;2.75,4.7631,0;-1.299,3.4821,0;
Duplicates	DB04075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04075.sdf