CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195473_s0 (108544)

Formula C₅H₁₄NO

MW 104.17

InChIKey JAXJUENAJXWFBX-NUOKXDMANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

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 0.08

logP -0.6107

PSA 47.87

MR 31.2759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.81102

PM7_Total_Energy_ev -1278.46571

PM7_Electronic_Energy_ev -5983.47073

PM7_Dipole_Debye 8.67791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.594

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 160.96

PM7_COSMO_Volue_cubic_ang 153.42

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 13.594

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -8.7255

PM7_Electronigativity_ev 8.7255

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 7.819076743350108

OPENEYE_Name [(1~{R})-4-hydroxy-1-methyl-butyl]ammonium

SMILES CC(CCCO)[NH3+]

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

InChI 1/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/p+1/fC5H14NO/h6H/q+1

InChI_3D 1S/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;0,3,0;0,2,0;0,4,0;0,1,0;1,1,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;.433,5.25,0;

Duplicates ChEBI195473_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.sdf

Formula	C₅H₁₄NO
MW	104.17
InChIKey	JAXJUENAJXWFBX-NUOKXDMANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
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	0.08
logP	-0.6107
PSA	47.87
MR	31.2759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.81102
PM7_Total_Energy_ev	-1278.46571
PM7_Electronic_Energy_ev	-5983.47073
PM7_Dipole_Debye	8.67791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.594
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	160.96
PM7_COSMO_Volue_cubic_ang	153.42
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	13.594
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-8.7255
PM7_Electronigativity_ev	8.7255
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	7.819076743350108
OPENEYE_Name	[(1~{R})-4-hydroxy-1-methyl-butyl]ammonium
SMILES	CC(CCCO)[NH3+]
Canonical_SMILES	OCCC[C@H]([NH3+])C
InChI	1/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/p+1/fC5H14NO/h6H/q+1
InChI_3D	1S/C5H13NO/c1-5(6)3-2-4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:21cCCCCCN+OHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;0,3,0;0,2,0;0,4,0;0,1,0;1,1,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;.433,5.25,0;
Duplicates	ChEBI195473_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195473_s0.sdf