CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195441_s0 (108520)

Formula C₄H₁₂NO

MW 90.14

InChIKey AGMZSYQMSHMXLT-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 3

Unbranched_Chain 3

Chiral_Centers 1

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 -0.41

logP -1.0008

PSA 47.87

MR 26.4689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.69454

PM7_Total_Energy_ev -1128.37976

PM7_Electronic_Energy_ev -4919.90844

PM7_Dipole_Debye 8.14086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.223

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 139.07

PM7_COSMO_Volue_cubic_ang 130.67

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 14.223

PM7_Energy_Gap_ev 10.241

PM7_Global_Hardness_ev 5.1205

PM7_Global_Softness_ev 0.19529342837613514

PM7_Chemical_Potential_ev -9.1025

PM7_Electronigativity_ev 9.1025

PM7_Back_Donation_Energy_ev -1.280125

PM7_Electrophilicity_ev 8.090567937701396

OPENEYE_Name [(1~{S})-3-hydroxy-1-methyl-propyl]ammonium

SMILES CC(CCO)[NH3+]

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

InChI 1/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/p+1/fC4H12NO/h5H/q+1

InChI_3D 1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;1,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;.433,4.25,0;

Duplicates ChEBI195441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.sdf

Formula	C₄H₁₂NO
MW	90.14
InChIKey	AGMZSYQMSHMXLT-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	3
Unbranched_Chain	3
Chiral_Centers	1
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	-0.41
logP	-1.0008
PSA	47.87
MR	26.4689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.69454
PM7_Total_Energy_ev	-1128.37976
PM7_Electronic_Energy_ev	-4919.90844
PM7_Dipole_Debye	8.14086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.223
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	139.07
PM7_COSMO_Volue_cubic_ang	130.67
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	14.223
PM7_Energy_Gap_ev	10.241
PM7_Global_Hardness_ev	5.1205
PM7_Global_Softness_ev	0.19529342837613514
PM7_Chemical_Potential_ev	-9.1025
PM7_Electronigativity_ev	9.1025
PM7_Back_Donation_Energy_ev	-1.280125
PM7_Electrophilicity_ev	8.090567937701396
OPENEYE_Name	[(1~{S})-3-hydroxy-1-methyl-propyl]ammonium
SMILES	CC(CCO)[NH3+]
Canonical_SMILES	C[C@H]([NH3+])CCO
InChI	1/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/p+1/fC4H12NO/h5H/q+1
InChI_3D	1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:18cCCCCN+OHHHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;1,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;.433,4.25,0;
Duplicates	ChEBI195441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195441_s0.sdf