CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184275_p0 (99011)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey RQULWPSGQYZREI-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP 0.6418

PSA 81.78

MR 45.1052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.85731

PM7_Total_Energy_ev -2552.8704

PM7_Electronic_Energy_ev -13976.7994

PM7_Dipole_Debye 2.15349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.164

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 224.57

PM7_COSMO_Volue_cubic_ang 229.52

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 10.164

PM7_Energy_Gap_ev 10.625

PM7_Global_Hardness_ev 5.3125

PM7_Global_Softness_ev 0.18823529411764706

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.328125

PM7_Electrophilicity_ev 2.2152519764705882

OPENEYE_Name (2~{S})-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid

SMILES C(=O)(C(CCCC1OCCO1)N)O

Canonical_SMILES OC(=O)[C@H](CCCC1OCCO1)N

InChI 1/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:6,7,5,2,3,8,4,1,9,10,13,11,12/E:(4,5)(10,11)(12,13)/F:6,7,5,2,3,8,4,1,9,13,10,11,12/E:(4,5)(12,13)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s6;s1s7;s8;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;/rC:4.1931,5.9286,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.6905,3.3321,0;3.1914,4.1976,0;3.6922,5.0631,0;4.5578,4.5623,0;5.1931,5.9276,0;1.0014,0,0;.5007,1.5426,0;3.694,6.7952,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.6224,2.2161,0;2.2577,3.5825,0;3.1233,3.0816,0;2.7586,4.448,0;3.6241,3.9472,0;3.2595,5.3136,0;4.991,4.8118,0;4.5573,4.0623,0;3.9444,7.2279,0;

Duplicates ChEBI184275_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	RQULWPSGQYZREI-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	0.6418
PSA	81.78
MR	45.1052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.85731
PM7_Total_Energy_ev	-2552.8704
PM7_Electronic_Energy_ev	-13976.7994
PM7_Dipole_Debye	2.15349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.164
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	224.57
PM7_COSMO_Volue_cubic_ang	229.52
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	10.164
PM7_Energy_Gap_ev	10.625
PM7_Global_Hardness_ev	5.3125
PM7_Global_Softness_ev	0.18823529411764706
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.328125
PM7_Electrophilicity_ev	2.2152519764705882
OPENEYE_Name	(2~{S})-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
SMILES	C(=O)(C(CCCC1OCCO1)N)O
Canonical_SMILES	OC(=O)[C@H](CCCC1OCCO1)N
InChI	1/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:6,7,5,2,3,8,4,1,9,10,13,11,12/E:(4,5)(10,11)(12,13)/F:6,7,5,2,3,8,4,1,9,13,10,11,12/E:(4,5)(12,13)/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s6;s1s7;s8;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s13;/rC:4.1931,5.9286,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.6905,3.3321,0;3.1914,4.1976,0;3.6922,5.0631,0;4.5578,4.5623,0;5.1931,5.9276,0;1.0014,0,0;.5007,1.5426,0;3.694,6.7952,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.6224,2.2161,0;2.2577,3.5825,0;3.1233,3.0816,0;2.7586,4.448,0;3.6241,3.9472,0;3.2595,5.3136,0;4.991,4.8118,0;4.5573,4.0623,0;3.9444,7.2279,0;
Duplicates	ChEBI184275_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p0.sdf