CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15602_p0 (5004)

Formula C₈H₁₄NO₄

MW 188.2

InChIKey AMDDRMIFTJHJGD-JTQWEUACNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP 0.6933

PSA 86.63

MR 46.9153

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.71979

PM7_Total_Energy_ev -2541.6385

PM7_Electronic_Energy_ev -13846.39294

PM7_Dipole_Debye 8.94611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.63

PM7_LUMO_Energy_ev 3.659

PM7_COSMO_Area_square_ang 224.05

PM7_COSMO_Volue_cubic_ang 235.43

PM7_Electron_Affinity_ev -3.659

PM7_Ionization_Energy_ev 4.63

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -0.4855

PM7_Electronigativity_ev 0.4855

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 0.028436512245144166

OPENEYE_Name (2~{S})-2-[[(1~{R})-1-carboxyethyl]amino]pentanoate

SMILES C(=O)(C(CCC)NC(C(=O)O)C)[O-]

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

InChI 1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h10H/q-1

InChI_3D 1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

AuxInfo 1/1/N:3,4,5,6,8,7,2,1,9,12,13,10,11/E:(10,11)(12,13)/F:3,4,5,6,8,7,2,1,9,13,12,10,11/E:(12,13)/rA:27cCCCCCCCCNO-OOOHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s6;s2s4;s7s8;s1;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;0,-3.4641,0;-3.0981,.634,0;-1.366,-3.0981,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1,-3.4641,0;-.5,-4.3301,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-1.616,-2.6651,0;-1.116,-3.5311,0;-1.799,-3.3481,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,-4.7631,0;

Duplicates ChEBI15602_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.sdf

Formula	C₈H₁₄NO₄
MW	188.2
InChIKey	AMDDRMIFTJHJGD-JTQWEUACNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	0.6933
PSA	86.63
MR	46.9153
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.71979
PM7_Total_Energy_ev	-2541.6385
PM7_Electronic_Energy_ev	-13846.39294
PM7_Dipole_Debye	8.94611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.63
PM7_LUMO_Energy_ev	3.659
PM7_COSMO_Area_square_ang	224.05
PM7_COSMO_Volue_cubic_ang	235.43
PM7_Electron_Affinity_ev	-3.659
PM7_Ionization_Energy_ev	4.63
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-0.4855
PM7_Electronigativity_ev	0.4855
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	0.028436512245144166
OPENEYE_Name	(2~{S})-2-[[(1~{R})-1-carboxyethyl]amino]pentanoate
SMILES	C(=O)(C(CCC)NC(C(=O)O)C)[O-]
Canonical_SMILES	C[C@H](C(=O)O)N[C@H](C(=O)O)CCC
InChI	1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/fC8H14NO4/h10H/q-1
InChI_3D	1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
AuxInfo	1/1/N:3,4,5,6,8,7,2,1,9,12,13,10,11/E:(10,11)(12,13)/F:3,4,5,6,8,7,2,1,9,13,12,10,11/E:(12,13)/rA:27cCCCCCCCCNO-OOOHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s6;s2s4;s7s8;s1;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;/rC:;0,-3.4641,0;-3.0981,.634,0;-1.366,-3.0981,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1,-3.4641,0;-.5,-4.3301,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-1.616,-2.6651,0;-1.116,-3.5311,0;-1.799,-3.3481,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,-4.7631,0;
Duplicates	ChEBI15602_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15602_p0.sdf