CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49259_p0 (14209)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey AMDDRMIFTJHJGD-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.08

logP 0.6933

PSA 86.63

MR 46.9153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.70334

PM7_Total_Energy_ev -2553.47203

PM7_Electronic_Energy_ev -14226.0285

PM7_Dipole_Debye 3.24658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 226.57

PM7_COSMO_Volue_cubic_ang 237.07

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 10.279

PM7_Global_Hardness_ev 5.1395

PM7_Global_Softness_ev 0.1945714563673509

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.284875

PM7_Electrophilicity_ev 1.9959500194571456

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

SMILES C(=O)(C(C)NC(C(=O)O)CCC)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)/f/h10,12H

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:3,4,5,6,7,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,5,6,7,8,1,2,9,12,10,13,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s4;s2s6;s7s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;/rC:;0,-3.4641,0;-3.0981,-4.0981,0;-1.366,-.366,0;-2.2321,-3.5981,0;-1.366,-3.0981,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;1,-3.4641,0;-.5,.866,0;-.5,-4.3301,0;-3.3481,-3.6651,0;-2.8481,-4.5311,0;-3.5311,-4.3481,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;-1.9821,-4.0311,0;-2.4821,-3.1651,0;-1.116,-3.5311,0;-1.616,-2.6651,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;-.25,-4.7631,0;

Duplicates ChEBI49259_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	AMDDRMIFTJHJGD-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.08
logP	0.6933
PSA	86.63
MR	46.9153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.70334
PM7_Total_Energy_ev	-2553.47203
PM7_Electronic_Energy_ev	-14226.0285
PM7_Dipole_Debye	3.24658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	226.57
PM7_COSMO_Volue_cubic_ang	237.07
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	10.279
PM7_Global_Hardness_ev	5.1395
PM7_Global_Softness_ev	0.1945714563673509
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.284875
PM7_Electrophilicity_ev	1.9959500194571456
OPENEYE_Name	(2~{S})-2-[[(1~{R})-1-carboxyethyl]amino]pentanoic acid
SMILES	C(=O)(C(C)NC(C(=O)O)CCC)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)/f/h10,12H
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:3,4,5,6,7,8,1,2,9,10,12,11,13/E:(10,11)(12,13)/F:3,4,5,6,7,8,1,2,9,12,10,13,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s4;s2s6;s7s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;/rC:;0,-3.4641,0;-3.0981,-4.0981,0;-1.366,-.366,0;-2.2321,-3.5981,0;-1.366,-3.0981,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;1,-3.4641,0;-.5,.866,0;-.5,-4.3301,0;-3.3481,-3.6651,0;-2.8481,-4.5311,0;-3.5311,-4.3481,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;-1.9821,-4.0311,0;-2.4821,-3.1651,0;-1.116,-3.5311,0;-1.616,-2.6651,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;-.25,-4.7631,0;
Duplicates	ChEBI49259_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49259_p0.sdf