CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193074_p0 (2535533)

Formula C₁₄H₂₁NO₃

MW 251.32

InChIKey CUIJOCTZARYROK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.7342

PSA 30.93

MR 74.05

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.75491

PM7_Total_Energy_ev -3073.8012

PM7_Electronic_Energy_ev -21622.63836

PM7_Dipole_Debye 0.46401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 280.7

PM7_COSMO_Volue_cubic_ang 324.9

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.02602240163748

OPENEYE_Name 4-[3-(2-methoxyphenoxy)propyl]morpholine

SMILES c1ccc(c(c1)OC)OCCCN2CCOCC2

Canonical_SMILES COc1ccccc1OCCCN1CCOCC1

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

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

AuxInfo 1/0/N:11,1,2,12,3,4,13,7,8,14,9,10,5,6,15,17,16,18/E:(8,9)(11,12)/rA:39nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7396,-6.0027,0;-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8571,-7.5052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;.8601,-6.5052,0;.8675,-4.4975,0;-2.1726,-6.2527,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;-.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;.3571,-7.5037,0;1.3571,-7.5067,0;.8557,-8.0052,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;

Duplicates CHEMBL5193074_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.sdf

Formula	C₁₄H₂₁NO₃
MW	251.32
InChIKey	CUIJOCTZARYROK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.7342
PSA	30.93
MR	74.05
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.75491
PM7_Total_Energy_ev	-3073.8012
PM7_Electronic_Energy_ev	-21622.63836
PM7_Dipole_Debye	0.46401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	280.7
PM7_COSMO_Volue_cubic_ang	324.9
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.02602240163748
OPENEYE_Name	4-[3-(2-methoxyphenoxy)propyl]morpholine
SMILES	c1ccc(c(c1)OC)OCCCN2CCOCC2
Canonical_SMILES	COc1ccccc1OCCCN1CCOCC1
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
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
AuxInfo	1/0/N:11,1,2,12,3,4,13,7,8,14,9,10,5,6,15,17,16,18/E:(8,9)(11,12)/rA:39nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7396,-6.0027,0;-1.7425,-5.0027,0;-.875,-6.5052,0;-.872,-4.5001,0;-.0045,-6.0026,0;.0015,-4.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8571,-7.5052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,1.5129,0;.8601,-6.5052,0;.8675,-4.4975,0;-2.1726,-6.2527,0;-2.1759,-4.7533,0;-.8757,-7.0052,0;-.8734,-4.0001,0;-.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;.3571,-7.5037,0;1.3571,-7.5067,0;.8557,-8.0052,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;
Duplicates	CHEMBL5193074_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193074_p0.sdf