CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32852 (10415)

Formula C₅H₁₂NO₂

MW 118.16

InChIKey KZSNJWFQEVHDMF-PTBMWOGBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP -0.6625

PSA 64.94

MR 31.8859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.23597

PM7_Total_Energy_ev -1546.84571

PM7_Electronic_Energy_ev -7300.6045

PM7_Dipole_Debye 5.89834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.709

PM7_LUMO_Energy_ev -4.378

PM7_COSMO_Area_square_ang 157.37

PM7_COSMO_Volue_cubic_ang 157.74

PM7_Electron_Affinity_ev 4.378

PM7_Ionization_Energy_ev 15.709

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev -10.0435

PM7_Electronigativity_ev 10.0435

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 8.902293906098315

OPENEYE_Name [(1~{S})-1-carboxy-2-methyl-propyl]ammonium

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

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

InChI 1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1

InChI_3D 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:2,3,5,4,1,6,8,7/E:(1,2)/rA:20cCCCCCN+OOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;s8;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI32852;ChEBI32856;ChEBI32860_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.sdf

Formula	C₅H₁₂NO₂
MW	118.16
InChIKey	KZSNJWFQEVHDMF-PTBMWOGBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	-0.6625
PSA	64.94
MR	31.8859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.23597
PM7_Total_Energy_ev	-1546.84571
PM7_Electronic_Energy_ev	-7300.6045
PM7_Dipole_Debye	5.89834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.709
PM7_LUMO_Energy_ev	-4.378
PM7_COSMO_Area_square_ang	157.37
PM7_COSMO_Volue_cubic_ang	157.74
PM7_Electron_Affinity_ev	4.378
PM7_Ionization_Energy_ev	15.709
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	-10.0435
PM7_Electronigativity_ev	10.0435
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	8.902293906098315
OPENEYE_Name	[(1~{S})-1-carboxy-2-methyl-propyl]ammonium
SMILES	C(=O)(C(C(C)C)[NH3+])O
Canonical_SMILES	[NH3+][C@H](C(=O)O)C(C)C
InChI	1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1
InChI_3D	1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:2,3,5,4,1,6,8,7/E:(1,2)/rA:20cCCCCCN+OOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;s8;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI32852;ChEBI32856;ChEBI32860_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32852.sdf