CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184044_s0_p7 (98781)

Formula C₅H₁₂NO₃

MW 134.15

InChIKey TVHCXXXXQNWQLP-HZJANNGINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -1.8493

PSA 74.17

MR 32.5609

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.69868

PM7_Total_Energy_ev -1841.86491

PM7_Electronic_Energy_ev -8876.31931

PM7_Dipole_Debye 4.53531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.331

PM7_LUMO_Energy_ev -4.25

PM7_COSMO_Area_square_ang 168.52

PM7_COSMO_Volue_cubic_ang 169.41

PM7_Electron_Affinity_ev 4.25

PM7_Ionization_Energy_ev 15.331

PM7_Energy_Gap_ev 11.081

PM7_Global_Hardness_ev 5.5405

PM7_Global_Softness_ev 0.1804891255301868

PM7_Chemical_Potential_ev -9.7905

PM7_Electronigativity_ev 9.7905

PM7_Back_Donation_Energy_ev -1.385125

PM7_Electrophilicity_ev 8.6502924149445

OPENEYE_Name [(1~{R},2~{R})-2-hydroxy-1-methoxycarbonyl-propyl]ammonium

SMILES C(=O)(C(C(C)O)[NH3+])OC

Canonical_SMILES COC(=O)[C@@H]([C@H](O)C)[NH3+]

InChI 1/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/p+1/fC5H12NO3/h6H/q+1

InChI_3D 1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/p+1/t3-,4-/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,6,8,7,9/F:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s5;s1s3;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;s6;/rC:;1.2321,-1.866,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI184044_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.sdf

Formula	C₅H₁₂NO₃
MW	134.15
InChIKey	TVHCXXXXQNWQLP-HZJANNGINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-1.8493
PSA	74.17
MR	32.5609
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.69868
PM7_Total_Energy_ev	-1841.86491
PM7_Electronic_Energy_ev	-8876.31931
PM7_Dipole_Debye	4.53531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.331
PM7_LUMO_Energy_ev	-4.25
PM7_COSMO_Area_square_ang	168.52
PM7_COSMO_Volue_cubic_ang	169.41
PM7_Electron_Affinity_ev	4.25
PM7_Ionization_Energy_ev	15.331
PM7_Energy_Gap_ev	11.081
PM7_Global_Hardness_ev	5.5405
PM7_Global_Softness_ev	0.1804891255301868
PM7_Chemical_Potential_ev	-9.7905
PM7_Electronigativity_ev	9.7905
PM7_Back_Donation_Energy_ev	-1.385125
PM7_Electrophilicity_ev	8.6502924149445
OPENEYE_Name	[(1~{R},2~{R})-2-hydroxy-1-methoxycarbonyl-propyl]ammonium
SMILES	C(=O)(C(C(C)O)[NH3+])OC
Canonical_SMILES	COC(=O)[C@@H]([C@H](O)C)[NH3+]
InChI	1/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/p+1/fC5H12NO3/h6H/q+1
InChI_3D	1S/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/p+1/t3-,4-/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,6,8,7,9/F:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:;;s1;s2s4;s4;d1;s5;s1s3;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s8;s6;/rC:;1.2321,-1.866,0;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.134,-2.2321,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI184044_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184044_s0_p7.sdf