CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191909_s0 (105628)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey MRWDIRTUXFYBHJ-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

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 -0.99

logP 0.1292

PSA 86.63

MR 46.5053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.30023

PM7_Total_Energy_ev -2553.93706

PM7_Electronic_Energy_ev -13526.61628

PM7_Dipole_Debye 1.40186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.491

PM7_COSMO_Area_square_ang 234.46

PM7_COSMO_Volue_cubic_ang 238.23

PM7_Electron_Affinity_ev -0.491

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.669

PM7_Global_Hardness_ev 5.3345

PM7_Global_Softness_ev 0.18745899334520574

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.333625

PM7_Electrophilicity_ev 2.198846400787328

OPENEYE_Name 2-[[(4~{R})-4-hydroxyhexanoyl]amino]acetic acid

SMILES C(=O)(CCC(CC)O)NCC(=O)O

Canonical_SMILES CC[C@H](CCC(=O)NCC(=O)O)O

InChI 1/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m1/s1

AuxInfo 1/1/N:3,6,7,4,5,8,1,2,9,13,10,11,12/E:(12,13)/F:3,6,7,4,5,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6s7;s1s5;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;.5,2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.366,-2.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1,.866,0;.25,3.8971,0;-2.799,-2.3481,0;

Duplicates ChEBI191909_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	MRWDIRTUXFYBHJ-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
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	-0.99
logP	0.1292
PSA	86.63
MR	46.5053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.30023
PM7_Total_Energy_ev	-2553.93706
PM7_Electronic_Energy_ev	-13526.61628
PM7_Dipole_Debye	1.40186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.491
PM7_COSMO_Area_square_ang	234.46
PM7_COSMO_Volue_cubic_ang	238.23
PM7_Electron_Affinity_ev	-0.491
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.669
PM7_Global_Hardness_ev	5.3345
PM7_Global_Softness_ev	0.18745899334520574
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.333625
PM7_Electrophilicity_ev	2.198846400787328
OPENEYE_Name	2-[[(4~{R})-4-hydroxyhexanoyl]amino]acetic acid
SMILES	C(=O)(CCC(CC)O)NCC(=O)O
Canonical_SMILES	CC[C@H](CCC(=O)NCC(=O)O)O
InChI	1/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H15NO4/c1-2-6(10)3-4-7(11)9-5-8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m1/s1
AuxInfo	1/1/N:3,6,7,4,5,8,1,2,9,13,10,11,12/E:(12,13)/F:3,6,7,4,5,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6s7;s1s5;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;.5,2.5981,0;-2.5,-4.3301,0;-.5,-.866,0;0,1.7321,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.366,-2.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1,.866,0;.25,3.8971,0;-2.799,-2.3481,0;
Duplicates	ChEBI191909_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191909_s0.sdf