CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105123_s0_p7 (5325)

Formula C₁₈H₂₆NO₂

MW 288.41

InChIKey CIZRRARIHKVPFV-RYTJEDKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.1715

PSA 41.74

MR 87.8455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.66868

PM7_Total_Energy_ev -3331.42539

PM7_Electronic_Energy_ev -26818.58287

PM7_Dipole_Debye 9.20066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.185

PM7_LUMO_Energy_ev -3.365

PM7_COSMO_Area_square_ang 320.44

PM7_COSMO_Volue_cubic_ang 396.15

PM7_Electron_Affinity_ev 3.365

PM7_Ionization_Energy_ev 12.185

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -7.775

PM7_Electronigativity_ev 7.775

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 6.853812358276644

OPENEYE_Name diethyl-[(7~{S})-7-hydroxy-6-oxo-7-phenyl-oct-2-ynyl]ammonium

SMILES C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C)O

Canonical_SMILES CC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(O)C)CC

InChI 1/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/p+1/fC18H26NO2/h19H/q+1

InChI_3D 1S/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:10,11,12,16,17,3,1,4,5,13,2,6,7,15,14,8,9,18,19,20,21/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s1;s2;s9s13;s10;s11;s8s9s12;s14s16s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s19;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;5.732,7.9566,0;2.2679,9.9566,0;-1,3.7604,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-.433,5.0104,0;4.25,9.3896,0;

Duplicates CHEMBL105123_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.sdf

Formula	C₁₈H₂₆NO₂
MW	288.41
InChIKey	CIZRRARIHKVPFV-RYTJEDKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.1715
PSA	41.74
MR	87.8455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.66868
PM7_Total_Energy_ev	-3331.42539
PM7_Electronic_Energy_ev	-26818.58287
PM7_Dipole_Debye	9.20066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.185
PM7_LUMO_Energy_ev	-3.365
PM7_COSMO_Area_square_ang	320.44
PM7_COSMO_Volue_cubic_ang	396.15
PM7_Electron_Affinity_ev	3.365
PM7_Ionization_Energy_ev	12.185
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-7.775
PM7_Electronigativity_ev	7.775
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	6.853812358276644
OPENEYE_Name	diethyl-[(7~{S})-7-hydroxy-6-oxo-7-phenyl-oct-2-ynyl]ammonium
SMILES	C(#CC[NH+](CC)CC)CCC(=O)C(c1ccccc1)(C)O
Canonical_SMILES	CC[NH+](CC#CCCC(=O)[C@](c1ccccc1)(O)C)CC
InChI	1/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/p+1/fC18H26NO2/h19H/q+1
InChI_3D	1S/C18H25NO2/c1-4-19(5-2)15-11-7-10-14-17(20)18(3,21)16-12-8-6-9-13-16/h6,8-9,12-13,21H,4-5,10,14-15H2,1-3H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:10,11,12,16,17,3,1,4,5,13,2,6,7,15,14,8,9,18,19,20,21/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;s1;s2;s9s13;s10;s11;s8s9s12;s14s16s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s19;/rC:2.5,6.3585,0;3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;5.732,7.9566,0;2.2679,9.9566,0;-1,3.7604,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.866,8.4566,0;3.134,9.4566,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.482,7.5235,0;5.982,8.3896,0;6.1651,7.7066,0;2.5179,10.3896,0;2.0179,9.5235,0;1.8349,10.2066,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;5.116,8.8896,0;4.616,8.0235,0;2.884,9.0235,0;3.384,9.8896,0;-.433,5.0104,0;4.25,9.3896,0;
Duplicates	CHEMBL105123_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105123_s0_p7.sdf