CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48957 (14127)

Formula C₉H₁₃NO₇

MW 247.2

InChIKey JCNBNOQGFSXOML-FJWOSIRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP -0.3237

PSA 141

MR 53.6941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.48757

PM7_Total_Energy_ev -3536.18668

PM7_Electronic_Energy_ev -19974.47292

PM7_Dipole_Debye 3.40401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 266.01

PM7_COSMO_Volue_cubic_ang 278.26

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 10.495

PM7_Global_Hardness_ev 5.2475

PM7_Global_Softness_ev 0.19056693663649357

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.311875

PM7_Electrophilicity_ev 2.640777536922344

OPENEYE_Name (2~{S})-2-(3-carboxypropanoylamino)pentanedioic acid

SMILES C(=O)(CCC(=O)O)NC(C(=O)O)CCC(=O)O

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

InChI 1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/f/h10,12,14,16H

InChI_3D 1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

AuxInfo 1/1/N:8,5,7,6,9,1,3,2,4,10,11,13,16,12,15,14,17/E:(12,13)(14,15)(16,17)/F:8,5,7,6,9,1,3,2,4,10,11,16,13,15,12,17,14/rA:30cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s4s8;s1s9;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;/rC:;-1.5,-2.5981,0;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1,5.1962,0;-1.7321,1.7321,0;-1,-3.4641,0;2.5,4.3301,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.25,-3.8971,0;2.75,4.7631,0;-1.299,3.4821,0;

Duplicates ChEBI48957

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.sdf

Formula	C₉H₁₃NO₇
MW	247.2
InChIKey	JCNBNOQGFSXOML-FJWOSIRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	-0.3237
PSA	141
MR	53.6941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.48757
PM7_Total_Energy_ev	-3536.18668
PM7_Electronic_Energy_ev	-19974.47292
PM7_Dipole_Debye	3.40401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	266.01
PM7_COSMO_Volue_cubic_ang	278.26
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	10.495
PM7_Global_Hardness_ev	5.2475
PM7_Global_Softness_ev	0.19056693663649357
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.311875
PM7_Electrophilicity_ev	2.640777536922344
OPENEYE_Name	(2~{S})-2-(3-carboxypropanoylamino)pentanedioic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/f/h10,12,14,16H
InChI_3D	1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
AuxInfo	1/1/N:8,5,7,6,9,1,3,2,4,10,11,13,16,12,15,14,17/E:(12,13)(14,15)(16,17)/F:8,5,7,6,9,1,3,2,4,10,11,16,13,15,12,17,14/rA:30cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s4s8;s1s9;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s15;s16;s17;/rC:;-1.5,-2.5981,0;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1,5.1962,0;-1.7321,1.7321,0;-1,-3.4641,0;2.5,4.3301,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.25,-3.8971,0;2.75,4.7631,0;-1.299,3.4821,0;
Duplicates	ChEBI48957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48957.sdf