CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190110_p0 (2532284)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey KKHZUBSTSFBIMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

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 1.39

logP 2.2115

PSA 34.84

MR 72.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.25766

PM7_Total_Energy_ev -3019.32433

PM7_Electronic_Energy_ev -20302.81602

PM7_Dipole_Debye 1.96372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 269.23

PM7_COSMO_Volue_cubic_ang 296.64

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.461943023255814

OPENEYE_Name 4-[(5-methoxybenzofuran-3-yl)methyl]morpholine

SMILES c1cc(cc2c1occ2CN3CCOCC3)OC

Canonical_SMILES COc1ccc2c(c1)c(CN1CCOCC1)co2

InChI 1/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3

InChI_3D 1S/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3

AuxInfo 1/0/N:13,2,1,9,10,11,12,3,14,4,6,8,5,7,15,18,17,16/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;s6;s9s10s14;s4s7;s11s12;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:-.3047,-4.7986,0;-1.2872,-4.5836,0;-.9262,-2.8854,0;1.6823,-3.0895,0;.0527,-3.0895,0;.8675,-2.4975,0;.3639,-4.0472,0;-1.5979,-3.627,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.8834,-2.4661,0;.8675,-1.4975,0;.8675,-.4975,0;1.3709,-4.0472,0;.8675,1.5129,0;-2.5758,-3.4176,0;-.1502,-5.2741,0;-1.6229,-4.9542,0;-1.081,-2.4099,0;2.1578,-2.9351,0;-.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;-2.4076,-2.3123,0;-3.3591,-2.6199,0;-3.0372,-1.9904,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL5190110_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	KKHZUBSTSFBIMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
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	1.39
logP	2.2115
PSA	34.84
MR	72.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.25766
PM7_Total_Energy_ev	-3019.32433
PM7_Electronic_Energy_ev	-20302.81602
PM7_Dipole_Debye	1.96372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	269.23
PM7_COSMO_Volue_cubic_ang	296.64
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.461943023255814
OPENEYE_Name	4-[(5-methoxybenzofuran-3-yl)methyl]morpholine
SMILES	c1cc(cc2c1occ2CN3CCOCC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CN1CCOCC1)co2
InChI	1/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3
InChI_3D	1S/C14H17NO3/c1-16-12-2-3-14-13(8-12)11(10-18-14)9-15-4-6-17-7-5-15/h2-3,8,10H,4-7,9H2,1H3
AuxInfo	1/0/N:13,2,1,9,10,11,12,3,14,4,6,8,5,7,15,18,17,16/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s9;s10;;s6;s9s10s14;s4s7;s11s12;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:-.3047,-4.7986,0;-1.2872,-4.5836,0;-.9262,-2.8854,0;1.6823,-3.0895,0;.0527,-3.0895,0;.8675,-2.4975,0;.3639,-4.0472,0;-1.5979,-3.627,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.8834,-2.4661,0;.8675,-1.4975,0;.8675,-.4975,0;1.3709,-4.0472,0;.8675,1.5129,0;-2.5758,-3.4176,0;-.1502,-5.2741,0;-1.6229,-4.9542,0;-1.081,-2.4099,0;2.1578,-2.9351,0;-.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;-2.4076,-2.3123,0;-3.3591,-2.6199,0;-3.0372,-1.9904,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL5190110_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190110_p0.sdf