CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195440_s0 (108519)

Formula C₄H₁₂NO

MW 90.14

InChIKey FERWBXLFSBWTDE-SUZLEYFDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP -1.0024

PSA 47.87

MR 26.4689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.73301

PM7_Total_Energy_ev -1128.78967

PM7_Electronic_Energy_ev -5057.28788

PM7_Dipole_Debye 4.12404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.463

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 136.35

PM7_COSMO_Volue_cubic_ang 130.32

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 15.463

PM7_Energy_Gap_ev 11.696

PM7_Global_Hardness_ev 5.848

PM7_Global_Softness_ev 0.17099863201094392

PM7_Chemical_Potential_ev -9.615

PM7_Electronigativity_ev 9.615

PM7_Back_Donation_Energy_ev -1.462

PM7_Electrophilicity_ev 7.904260003419973

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

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

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

InChI 1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/t3-,4+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s5;s5;s6;/rC:;-1,2,0;0,1,0;0,2,0;1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,2.5,0;-1,1.5,0;-1.5,2,0;-.5,1,0;.5,2,0;1,1.5,0;1,.5,0;1.5,1,0;.433,3.25,0;

Duplicates ChEBI195440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	FERWBXLFSBWTDE-SUZLEYFDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	-1.0024
PSA	47.87
MR	26.4689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.73301
PM7_Total_Energy_ev	-1128.78967
PM7_Electronic_Energy_ev	-5057.28788
PM7_Dipole_Debye	4.12404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.463
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	136.35
PM7_COSMO_Volue_cubic_ang	130.32
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	15.463
PM7_Energy_Gap_ev	11.696
PM7_Global_Hardness_ev	5.848
PM7_Global_Softness_ev	0.17099863201094392
PM7_Chemical_Potential_ev	-9.615
PM7_Electronigativity_ev	9.615
PM7_Back_Donation_Energy_ev	-1.462
PM7_Electrophilicity_ev	7.904260003419973
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-1-methyl-propyl]ammonium
SMILES	CC(C(C)O)[NH3+]
Canonical_SMILES	C[C@@H]([C@H](O)C)[NH3+]
InChI	1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1/t3-,4+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s5;s5;s6;/rC:;-1,2,0;0,1,0;0,2,0;1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-1,2.5,0;-1,1.5,0;-1.5,2,0;-.5,1,0;.5,2,0;1,1.5,0;1,.5,0;1.5,1,0;.433,3.25,0;
Duplicates	ChEBI195440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195440_s0.sdf