CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32605 (10355)

Formula C₆H₁₄NO₂

MW 132.18

InChIKey AGPKZVBTJJNPAG-JSSZTDMMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 -2.26

logP -0.2724

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.62762

PM7_Total_Energy_ev -1696.77692

PM7_Electronic_Energy_ev -8648.07084

PM7_Dipole_Debye 6.38672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.478

PM7_LUMO_Energy_ev -4.341

PM7_COSMO_Area_square_ang 175.17

PM7_COSMO_Volue_cubic_ang 179.58

PM7_Electron_Affinity_ev 4.341

PM7_Ionization_Energy_ev 15.478

PM7_Energy_Gap_ev 11.137

PM7_Global_Hardness_ev 5.5685

PM7_Global_Softness_ev 0.17958157493041213

PM7_Chemical_Potential_ev -9.9095

PM7_Electronigativity_ev 9.9095

PM7_Back_Donation_Energy_ev -1.392125

PM7_Electrophilicity_ev 8.817292830205622

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

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

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

InChI 1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1

InChI_3D 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:23cCCCCCCN+OOHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;s9;/rC:;2.0981,-2.366,0;-.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;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI32605;ChEBI32609

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.sdf

Formula	C₆H₁₄NO₂
MW	132.18
InChIKey	AGPKZVBTJJNPAG-JSSZTDMMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	-2.26
logP	-0.2724
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.62762
PM7_Total_Energy_ev	-1696.77692
PM7_Electronic_Energy_ev	-8648.07084
PM7_Dipole_Debye	6.38672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.478
PM7_LUMO_Energy_ev	-4.341
PM7_COSMO_Area_square_ang	175.17
PM7_COSMO_Volue_cubic_ang	179.58
PM7_Electron_Affinity_ev	4.341
PM7_Ionization_Energy_ev	15.478
PM7_Energy_Gap_ev	11.137
PM7_Global_Hardness_ev	5.5685
PM7_Global_Softness_ev	0.17958157493041213
PM7_Chemical_Potential_ev	-9.9095
PM7_Electronigativity_ev	9.9095
PM7_Back_Donation_Energy_ev	-1.392125
PM7_Electrophilicity_ev	8.817292830205622
OPENEYE_Name	[(1~{S},2~{S})-1-carboxy-2-methyl-butyl]ammonium
SMILES	C(=O)(C(C(C)CC)[NH3+])O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)[NH3+])C
InChI	1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1
InChI_3D	1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:23cCCCCCCN+OOHHHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;s9;/rC:;2.0981,-2.366,0;-.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;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI32605;ChEBI32609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32605.sdf