CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17355 (6326)

Formula C₉H₁₃NO₆

MW 231.2

InChIKey RVHKMLVNOXVQRH-IGJDIBMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -0.2094

PSA 120.77

MR 52.1223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.62568

PM7_Total_Energy_ev -3239.84241

PM7_Electronic_Energy_ev -18133.8923

PM7_Dipole_Debye 4.93911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 255.87

PM7_COSMO_Volue_cubic_ang 266.46

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 3.579064713598601

OPENEYE_Name (2~{S})-2-acetamido-6-oxo-heptanedioic acid

SMILES C(=O)(C(=O)O)CCCC(C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CCCC(=O)C(=O)O

InChI 1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/f/h10,13,15H

InChI_3D 1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1

AuxInfo 1/1/N:5,7,8,6,3,9,1,4,2,10,13,11,14,16,12,15/E:(13,14)(15,16)/F:5,7,8,6,3,9,1,4,2,10,13,11,16,14,15,12/rA:29cCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:s1;;;s3;s1;s6;s7;s4s8;s3s9;d1;d2;d3;d4;s2;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;/rC:;-.5,-.866,0;-1.134,4.9641,0;-2.866,2.9641,0;-.2679,5.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-1.134,3.9641,0;1,0,0;-1.5,-.866,0;-2,5.4641,0;-3.7321,3.4641,0;0,-1.7321,0;-2.866,1.9641,0;-.5179,5.8971,0;-.0179,5.0311,0;.1651,5.7141,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.25,3.8971,0;-.701,3.7141,0;-.25,-2.1651,0;-3.299,1.7141,0;

Duplicates ChEBI17355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.sdf

Formula	C₉H₁₃NO₆
MW	231.2
InChIKey	RVHKMLVNOXVQRH-IGJDIBMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-0.2094
PSA	120.77
MR	52.1223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.62568
PM7_Total_Energy_ev	-3239.84241
PM7_Electronic_Energy_ev	-18133.8923
PM7_Dipole_Debye	4.93911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	255.87
PM7_COSMO_Volue_cubic_ang	266.46
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	3.579064713598601
OPENEYE_Name	(2~{S})-2-acetamido-6-oxo-heptanedioic acid
SMILES	C(=O)(C(=O)O)CCCC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCCC(=O)C(=O)O
InChI	1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/f/h10,13,15H
InChI_3D	1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
AuxInfo	1/1/N:5,7,8,6,3,9,1,4,2,10,13,11,14,16,12,15/E:(13,14)(15,16)/F:5,7,8,6,3,9,1,4,2,10,13,11,16,14,15,12/rA:29cCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:s1;;;s3;s1;s6;s7;s4s8;s3s9;d1;d2;d3;d4;s2;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;/rC:;-.5,-.866,0;-1.134,4.9641,0;-2.866,2.9641,0;-.2679,5.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-1.134,3.9641,0;1,0,0;-1.5,-.866,0;-2,5.4641,0;-3.7321,3.4641,0;0,-1.7321,0;-2.866,1.9641,0;-.5179,5.8971,0;-.0179,5.0311,0;.1651,5.7141,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.25,3.8971,0;-.701,3.7141,0;-.25,-2.1651,0;-3.299,1.7141,0;
Duplicates	ChEBI17355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17355.sdf