CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105457 (5663)

Formula C₈H₁₈NO₂

MW 160.24

InChIKey COSSAOQSSXDIQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.454

PSA 18.46

MR 43.0004

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.54602

PM7_Total_Energy_ev -1995.65127

PM7_Electronic_Energy_ev -11875.9943

PM7_Dipole_Debye 9.49474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.323

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 206.1

PM7_COSMO_Volue_cubic_ang 220.1

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 13.323

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -8.778

PM7_Electronigativity_ev 8.778

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 8.47670891089109

OPENEYE_Name trimethyl-[[(2~{S},4~{R})-2-methyl-1,3-dioxolan-4-yl]methyl]ammonium

SMILES C1C(OC(O1)C)C[N+](C)(C)C

Canonical_SMILES C[C@H]1OC[C@H](O1)C[N+](C)(C)C

InChI 1/C8H18NO2/c1-7-10-6-8(11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1

InChI_3D 1S/C8H18NO2/c1-7-10-6-8(11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8+/m0/s1

AuxInfo 1/0/N:4,5,6,7,8,1,3,2,9,10,11/E:(2,3,4)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s2;s5s6s7s8;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;-3.0479,-.2666,0;-2.5403,1.0534,0;-1.7279,-.7742,0;-1.2203,.5457,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-1.271,-.5711,0;-2.1848,-.9773,0;-1.5249,-1.2311,0;-1.0172,.0888,0;-1.4234,1.0026,0;

Duplicates CHEMBL105457;CHEMBL227626_m1;CHEMBL387632_m2;CHEMBL1182283;CHEMBL1618251;CHEMBL1789991_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.sdf

Formula	C₈H₁₈NO₂
MW	160.24
InChIKey	COSSAOQSSXDIQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.454
PSA	18.46
MR	43.0004
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.54602
PM7_Total_Energy_ev	-1995.65127
PM7_Electronic_Energy_ev	-11875.9943
PM7_Dipole_Debye	9.49474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.323
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	206.1
PM7_COSMO_Volue_cubic_ang	220.1
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	13.323
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-8.778
PM7_Electronigativity_ev	8.778
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	8.47670891089109
OPENEYE_Name	trimethyl-[[(2~{S},4~{R})-2-methyl-1,3-dioxolan-4-yl]methyl]ammonium
SMILES	C1C(OC(O1)C)C[N+](C)(C)C
Canonical_SMILES	C[C@H]1OC[C@H](O1)C[N+](C)(C)C
InChI	1/C8H18NO2/c1-7-10-6-8(11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1
InChI_3D	1S/C8H18NO2/c1-7-10-6-8(11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8+/m0/s1
AuxInfo	1/0/N:4,5,6,7,8,1,3,2,9,10,11/E:(2,3,4)/CRV:9+1/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s2;s5s6s7s8;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;-3.0479,-.2666,0;-2.5403,1.0534,0;-1.7279,-.7742,0;-1.2203,.5457,0;-2.1341,.1396,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.4401,2.8993,0;2.6224,2.2161,0;-3.251,.1903,0;-2.8448,-.7235,0;-3.5048,-.4697,0;-2.9972,.8503,0;-2.0834,1.2565,0;-2.7433,1.5103,0;-1.271,-.5711,0;-2.1848,-.9773,0;-1.5249,-1.2311,0;-1.0172,.0888,0;-1.4234,1.0026,0;
Duplicates	CHEMBL105457;CHEMBL227626_m1;CHEMBL387632_m2;CHEMBL1182283;CHEMBL1618251;CHEMBL1789991_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105457.sdf