CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194368 (2536979)

Formula C₁₃H₁₉NO₄

MW 253.3

InChIKey XZKMGQKEMPPVQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.2757

PSA 40.16

MR 70.328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.15218

PM7_Total_Energy_ev -3218.06417

PM7_Electronic_Energy_ev -21269.1416

PM7_Dipole_Debye 1.01089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 285.99

PM7_COSMO_Volue_cubic_ang 312.92

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 2.2378539986925254

OPENEYE_Name 4-[2-(2-methoxyphenoxy)ethoxy]morpholine

SMILES c1ccc(c(c1)OC)OCCON2CCOCC2

Canonical_SMILES COc1ccccc1OCCON1CCOCC1

InChI 1/C13H19NO4/c1-15-12-4-2-3-5-13(12)17-10-11-18-14-6-8-16-9-7-14/h2-5H,6-11H2,1H3

InChI_3D 1S/C13H19NO4/c1-15-12-4-2-3-5-13(12)17-10-11-18-14-6-8-16-9-7-14/h2-5H,6-11H2,1H3

AuxInfo 1/0/N:11,1,2,3,4,7,8,9,10,12,13,5,6,14,16,15,17,18/E:(6,7)(8,9)/rA:37nCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s12;s7s8;s9s10;s5s11;s6s12;s13s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-1.7306,-6.0079,0;-.8631,-5.5104,0;-2.5981,-5.5104,0;-.8631,-4.5052,0;-2.5981,-4.5052,0;-1.7306,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.4685,-3.0078,0;-.8645,-2.4975,0;.0015,-1.9975,0;.8675,-.4975,0;.8675,1.5129,0;-3.4656,-4.0078,0;-1.7306,-2.9975,0;.8675,-1.4975,0;-1.7306,-6.5079,0;-.4304,-5.761,0;-3.0307,-5.761,0;-.4293,-4.2565,0;-.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;-2.9685,-3.0063,0;-3.9685,-3.0092,0;-3.47,-2.5078,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-.2485,-1.5645,0;.2515,-2.4305,0;

Duplicates CHEMBL5194368

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.sdf

Formula	C₁₃H₁₉NO₄
MW	253.3
InChIKey	XZKMGQKEMPPVQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.2757
PSA	40.16
MR	70.328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.15218
PM7_Total_Energy_ev	-3218.06417
PM7_Electronic_Energy_ev	-21269.1416
PM7_Dipole_Debye	1.01089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	285.99
PM7_COSMO_Volue_cubic_ang	312.92
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	2.2378539986925254
OPENEYE_Name	4-[2-(2-methoxyphenoxy)ethoxy]morpholine
SMILES	c1ccc(c(c1)OC)OCCON2CCOCC2
Canonical_SMILES	COc1ccccc1OCCON1CCOCC1
InChI	1/C13H19NO4/c1-15-12-4-2-3-5-13(12)17-10-11-18-14-6-8-16-9-7-14/h2-5H,6-11H2,1H3
InChI_3D	1S/C13H19NO4/c1-15-12-4-2-3-5-13(12)17-10-11-18-14-6-8-16-9-7-14/h2-5H,6-11H2,1H3
AuxInfo	1/0/N:11,1,2,3,4,7,8,9,10,12,13,5,6,14,16,15,17,18/E:(6,7)(8,9)/rA:37nCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;;s12;s7s8;s9s10;s5s11;s6s12;s13s14;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-1.7306,-6.0079,0;-.8631,-5.5104,0;-2.5981,-5.5104,0;-.8631,-4.5052,0;-2.5981,-4.5052,0;-1.7306,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.4685,-3.0078,0;-.8645,-2.4975,0;.0015,-1.9975,0;.8675,-.4975,0;.8675,1.5129,0;-3.4656,-4.0078,0;-1.7306,-2.9975,0;.8675,-1.4975,0;-1.7306,-6.5079,0;-.4304,-5.761,0;-3.0307,-5.761,0;-.4293,-4.2565,0;-.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;-2.9685,-3.0063,0;-3.9685,-3.0092,0;-3.47,-2.5078,0;-1.1145,-2.0645,0;-.6145,-2.9305,0;-.2485,-1.5645,0;.2515,-2.4305,0;
Duplicates	CHEMBL5194368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194368.sdf