CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193074_p7 (2535534)

Formula C₁₄H₂₂NO₃

MW 252.33

InChIKey CUIJOCTZARYROK-PAGKRPRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.9484

PSA 32.13

MR 75.0127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.49975

PM7_Total_Energy_ev -3081.44818

PM7_Electronic_Energy_ev -22858.35159

PM7_Dipole_Debye 5.49232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.058

PM7_LUMO_Energy_ev -3.496

PM7_COSMO_Area_square_ang 271.05

PM7_COSMO_Volue_cubic_ang 323.23

PM7_Electron_Affinity_ev 3.496

PM7_Ionization_Energy_ev 12.058

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -7.777

PM7_Electronigativity_ev 7.777

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 7.063972085961224

OPENEYE_Name 4-[3-(2-methoxyphenoxy)propyl]morpholin-4-ium

SMILES c1ccc(c(c1)OC)OCCC[NH+]2CCOCC2

Canonical_SMILES COc1ccccc1OCCC[NH+]1CCOCC1

InChI 1/C14H21NO3/c1-16-13-5-2-3-6-14(13)18-10-4-7-15-8-11-17-12-9-15/h2-3,5-6H,4,7-12H2,1H3/p+1/fC14H22NO3/h15H/q+1

InChI_3D 1S/C14H21NO3/c1-16-13-5-2-3-6-14(13)18-10-4-7-15-8-11-17-12-9-15/h2-3,5-6H,4,7-12H2,1H3/p+1

AuxInfo 1/1/N:11,1,2,12,3,4,13,7,8,14,9,10,5,6,15,17,16,18/E:(8,9)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s12;s12;s7s8s13;s9s10;s5s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:2.8849,-6.967,0;2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.5795,-6.3244,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;5.9397,-5.5558,0;3.9172,-4.1392,0;2.7134,-7.4367,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.1952,-6.6442,0;6.9637,-6.0045,0;6.8993,-6.7086,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;

Duplicates CHEMBL5193074_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.sdf

Formula	C₁₄H₂₂NO₃
MW	252.33
InChIKey	CUIJOCTZARYROK-PAGKRPRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.9484
PSA	32.13
MR	75.0127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.49975
PM7_Total_Energy_ev	-3081.44818
PM7_Electronic_Energy_ev	-22858.35159
PM7_Dipole_Debye	5.49232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.058
PM7_LUMO_Energy_ev	-3.496
PM7_COSMO_Area_square_ang	271.05
PM7_COSMO_Volue_cubic_ang	323.23
PM7_Electron_Affinity_ev	3.496
PM7_Ionization_Energy_ev	12.058
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-7.777
PM7_Electronigativity_ev	7.777
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	7.063972085961224
OPENEYE_Name	4-[3-(2-methoxyphenoxy)propyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OC)OCCC[NH+]2CCOCC2
Canonical_SMILES	COc1ccccc1OCCC[NH+]1CCOCC1
InChI	1/C14H21NO3/c1-16-13-5-2-3-6-14(13)18-10-4-7-15-8-11-17-12-9-15/h2-3,5-6H,4,7-12H2,1H3/p+1/fC14H22NO3/h15H/q+1
InChI_3D	1S/C14H21NO3/c1-16-13-5-2-3-6-14(13)18-10-4-7-15-8-11-17-12-9-15/h2-3,5-6H,4,7-12H2,1H3/p+1
AuxInfo	1/1/N:11,1,2,12,3,4,13,7,8,14,9,10,5,6,15,17,16,18/E:(8,9)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s12;s12;s7s8s13;s9s10;s5s11;s6s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:2.8849,-6.967,0;2.2406,-6.2022,0;3.8704,-6.7972,0;2.5853,-5.2579,0;4.2151,-5.8529,0;3.5743,-5.0785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.5795,-6.3244,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;5.9397,-5.5558,0;3.9172,-4.1392,0;2.7134,-7.4367,0;1.7482,-6.2893,0;4.1908,-7.181,0;2.2631,-4.8756,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.1952,-6.6442,0;6.9637,-6.0045,0;6.8993,-6.7086,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.6585,-3.0515,0;2.8918,-3.6935,0;.5465,-.8808,0;
Duplicates	CHEMBL5193074_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p7.sdf