CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189333_s0_p7 (103579)

Formula C₁₇H₃₆NO₂

MW 286.48

InChIKey HSMMSDWNEJLVRY-ZRCABJQINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 2.9835

PSA 30.74

MR 89.2717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.55392

PM7_Total_Energy_ev -3345.86206

PM7_Electronic_Energy_ev -24694.64067

PM7_Dipole_Debye 27.68949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.258

PM7_LUMO_Energy_ev -4.248

PM7_COSMO_Area_square_ang 396.92

PM7_COSMO_Volue_cubic_ang 420.18

PM7_Electron_Affinity_ev 4.248

PM7_Ionization_Energy_ev 12.258

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -8.253

PM7_Electronigativity_ev 8.253

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 8.50337191011236

OPENEYE_Name [(1~{S})-2-dodecoxy-1-methyl-2-oxo-ethyl]-dimethyl-ammonium

SMILES C(=O)(C(C)[NH+](C)C)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)[C@@H]([NH+](C)C)C

InChI 1/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/p+1/fC17H36NO2/h18H/q+1

InChI_3D 1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s3;s4s5s17;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;5.5,11.2583,0;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-1.116,.067,0;

Duplicates ChEBI189333_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.sdf

Formula	C₁₇H₃₆NO₂
MW	286.48
InChIKey	HSMMSDWNEJLVRY-ZRCABJQINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	2.9835
PSA	30.74
MR	89.2717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.55392
PM7_Total_Energy_ev	-3345.86206
PM7_Electronic_Energy_ev	-24694.64067
PM7_Dipole_Debye	27.68949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.258
PM7_LUMO_Energy_ev	-4.248
PM7_COSMO_Area_square_ang	396.92
PM7_COSMO_Volue_cubic_ang	420.18
PM7_Electron_Affinity_ev	4.248
PM7_Ionization_Energy_ev	12.258
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-8.253
PM7_Electronigativity_ev	8.253
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	8.50337191011236
OPENEYE_Name	[(1~{S})-2-dodecoxy-1-methyl-2-oxo-ethyl]-dimethyl-ammonium
SMILES	C(=O)(C(C)[NH+](C)C)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)[C@@H]([NH+](C)C)C
InChI	1/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/p+1/fC17H36NO2/h18H/q+1
InChI_3D	1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,18,19,20/E:(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s3;s4s5s17;d1;s1s16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;5.5,11.2583,0;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-1.116,.067,0;
Duplicates	ChEBI189333_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189333_s0_p7.sdf