CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104898_s0 (5085)

Formula C₆H₁₆NO

MW 118.2

InChIKey CQAUBRYQGMZJLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.0734

PSA 20.23

MR 34.4922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.55608

PM7_Total_Energy_ev -1427.80828

PM7_Electronic_Energy_ev -7635.25531

PM7_Dipole_Debye 4.89903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.472

PM7_LUMO_Energy_ev -4.317

PM7_COSMO_Area_square_ang 168.16

PM7_COSMO_Volue_cubic_ang 176.88

PM7_Electron_Affinity_ev 4.317

PM7_Ionization_Energy_ev 14.472

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -9.3945

PM7_Electronigativity_ev 9.3945

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 8.690953249630724

OPENEYE_Name [(1~{R})-2-hydroxy-1-methyl-ethyl]-trimethyl-ammonium

SMILES CC(CO)[N+](C)(C)C

Canonical_SMILES OC[C@H]([N+](C)(C)C)C

InChI 1/C6H16NO/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/q+1

InChI_3D 1S/C6H16NO/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/q+1/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)/CRV:7+1/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s4s6;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;0,3,0;-1,2,0;1,2,0;1,1,0;0,1,0;0,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;0,3.5,0;-1,1.5,0;-1,2.5,0;-1.5,2,0;1,1.5,0;1,2.5,0;1.5,2,0;1,.5,0;1,1.5,0;-.5,1,0;2.25,.567,0;

Duplicates CHEMBL104898_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.sdf

Formula	C₆H₁₆NO
MW	118.2
InChIKey	CQAUBRYQGMZJLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.0734
PSA	20.23
MR	34.4922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.55608
PM7_Total_Energy_ev	-1427.80828
PM7_Electronic_Energy_ev	-7635.25531
PM7_Dipole_Debye	4.89903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.472
PM7_LUMO_Energy_ev	-4.317
PM7_COSMO_Area_square_ang	168.16
PM7_COSMO_Volue_cubic_ang	176.88
PM7_Electron_Affinity_ev	4.317
PM7_Ionization_Energy_ev	14.472
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-9.3945
PM7_Electronigativity_ev	9.3945
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	8.690953249630724
OPENEYE_Name	[(1~{R})-2-hydroxy-1-methyl-ethyl]-trimethyl-ammonium
SMILES	CC(CO)[N+](C)(C)C
Canonical_SMILES	OC[C@H]([N+](C)(C)C)C
InChI	1/C6H16NO/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/q+1
InChI_3D	1S/C6H16NO/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/q+1/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3,4)/CRV:7+1/rA:24cCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s3s4s6;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;0,3,0;-1,2,0;1,2,0;1,1,0;0,1,0;0,2,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;0,3.5,0;-1,1.5,0;-1,2.5,0;-1.5,2,0;1,1.5,0;1,2.5,0;1.5,2,0;1,.5,0;1,1.5,0;-.5,1,0;2.25,.567,0;
Duplicates	CHEMBL104898_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104898_s0.sdf