CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193726 (107039)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey YYDUOQZPMOUVSY-CLBBIOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -0.2593

PSA 86.63

MR 41.6983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.08173

PM7_Total_Energy_ev -2403.75642

PM7_Electronic_Energy_ev -11834.77206

PM7_Dipole_Debye 1.83131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 218.68

PM7_COSMO_Volue_cubic_ang 214.86

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 10.684

PM7_Global_Hardness_ev 5.342

PM7_Global_Softness_ev 0.18719580681392736

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.3355

PM7_Electrophilicity_ev 2.2381224260576564

OPENEYE_Name 2-(5-hydroxypentanoylamino)acetic acid

SMILES C(=O)(CCCCO)NCC(=O)O

Canonical_SMILES OCCCCC(=O)NCC(=O)O

InChI 1/C7H13NO4/c9-4-2-1-3-6(10)8-5-7(11)12/h9H,1-5H2,(H,8,10)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H13NO4/c9-4-2-1-3-6(10)8-5-7(11)12/h9H,1-5H2,(H,8,10)(H,11,12)

AuxInfo 1/1/N:5,6,3,7,4,1,2,8,12,9,10,11/E:(11,12)/F:5,6,3,7,4,1,2,8,12,9,11,10/rA:25nCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s1s4;d1;d2;s2;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1,.866,0;.25,3.8971,0;-2.25,-4.7631,0;

Duplicates ChEBI193726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	YYDUOQZPMOUVSY-CLBBIOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-0.2593
PSA	86.63
MR	41.6983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.08173
PM7_Total_Energy_ev	-2403.75642
PM7_Electronic_Energy_ev	-11834.77206
PM7_Dipole_Debye	1.83131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	218.68
PM7_COSMO_Volue_cubic_ang	214.86
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	10.684
PM7_Global_Hardness_ev	5.342
PM7_Global_Softness_ev	0.18719580681392736
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.3355
PM7_Electrophilicity_ev	2.2381224260576564
OPENEYE_Name	2-(5-hydroxypentanoylamino)acetic acid
SMILES	C(=O)(CCCCO)NCC(=O)O
Canonical_SMILES	OCCCCC(=O)NCC(=O)O
InChI	1/C7H13NO4/c9-4-2-1-3-6(10)8-5-7(11)12/h9H,1-5H2,(H,8,10)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H13NO4/c9-4-2-1-3-6(10)8-5-7(11)12/h9H,1-5H2,(H,8,10)(H,11,12)
AuxInfo	1/1/N:5,6,3,7,4,1,2,8,12,9,10,11/E:(11,12)/F:5,6,3,7,4,1,2,8,12,9,11,10/rA:25nCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s1s4;d1;d2;s2;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1,.866,0;.25,3.8971,0;-2.25,-4.7631,0;
Duplicates	ChEBI193726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193726.sdf