CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21555 (7338)

Formula C₈H₁₅NO₃

MW 173.21

InChIKey JDTWZSUNGHMMJM-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.0127

PSA 66.4

MR 45.3435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.57442

PM7_Total_Energy_ev -2258.56942

PM7_Electronic_Energy_ev -12649.17611

PM7_Dipole_Debye 3.94119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 0.374

PM7_COSMO_Area_square_ang 211.69

PM7_COSMO_Volue_cubic_ang 225.61

PM7_Electron_Affinity_ev -0.374

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 10.358

PM7_Global_Hardness_ev 5.179

PM7_Global_Softness_ev 0.19308746862328635

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.29475

PM7_Electrophilicity_ev 2.2290041513805754

OPENEYE_Name (2~{S},3~{S})-2-acetamido-3-methyl-pentanoic acid

SMILES C(=O)(C)NC(C(=O)O)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O)NC(=O)C)C

InChI 1/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1

AuxInfo 1/1/N:4,5,3,6,8,1,7,2,9,10,11,12/E:(11,12)/F:4,5,3,6,8,1,7,2,9,10,12,11/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;;;s4;s2;s5s6s7;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-1.5,1.866,0;-.5,-.866,0;-4.5,.866,0;-2.5,-.134,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-2.366,2.366,0;-.634,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-2,-.134,0;-3,-.134,0;-2.5,-.634,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-2.5,1.366,0;-.25,1.299,0;-.634,2.866,0;

Duplicates ChEBI21555;ChEBI84056_s0;ChEBI151108;ChEBI167745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.sdf

Formula	C₈H₁₅NO₃
MW	173.21
InChIKey	JDTWZSUNGHMMJM-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.0127
PSA	66.4
MR	45.3435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.57442
PM7_Total_Energy_ev	-2258.56942
PM7_Electronic_Energy_ev	-12649.17611
PM7_Dipole_Debye	3.94119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	0.374
PM7_COSMO_Area_square_ang	211.69
PM7_COSMO_Volue_cubic_ang	225.61
PM7_Electron_Affinity_ev	-0.374
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	10.358
PM7_Global_Hardness_ev	5.179
PM7_Global_Softness_ev	0.19308746862328635
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.29475
PM7_Electrophilicity_ev	2.2290041513805754
OPENEYE_Name	(2~{S},3~{S})-2-acetamido-3-methyl-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)NC(=O)C)C
InChI	1/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1
AuxInfo	1/1/N:4,5,3,6,8,1,7,2,9,10,11,12/E:(11,12)/F:4,5,3,6,8,1,7,2,9,10,12,11/rA:27cCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;s1;;;s4;s2;s5s6s7;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-1.5,1.866,0;-.5,-.866,0;-4.5,.866,0;-2.5,-.134,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-2.366,2.366,0;-.634,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-2,-.134,0;-3,-.134,0;-2.5,-.634,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-2.5,1.366,0;-.25,1.299,0;-.634,2.866,0;
Duplicates	ChEBI21555;ChEBI84056_s0;ChEBI151108;ChEBI167745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21555.sdf