CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197011_p0 (2539861)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey OYLIEVIKIUHKTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.1623

PSA 32.7

MR 58.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.36696

PM7_Total_Energy_ev -2329.64439

PM7_Electronic_Energy_ev -14110.69859

PM7_Dipole_Debye 1.9654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 225.9

PM7_COSMO_Volue_cubic_ang 243.5

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.1935905102747633

OPENEYE_Name 2-(morpholinomethyl)phenol

SMILES c1ccc(c(c1)CN2CCOCC2)O

Canonical_SMILES Oc1ccccc1CN1CCOCC1

InChI 1/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2

InChI_3D 1S/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,11,5,6,12,14,13/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5;s7s8s11;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:1.7396,-3.9976,0;.8764,-4.5026,0;1.7395,-2.9975,0;.0044,-4.0026,0;.8675,-2.4975,0;-.0045,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.872,-2.5001,0;2.1733,-4.2463,0;.8786,-5.0026,0;2.1721,-2.7469,0;-.4271,-4.2552,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3042,-2.7513,0;

Duplicates CHEMBL5197011_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	OYLIEVIKIUHKTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.1623
PSA	32.7
MR	58.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.36696
PM7_Total_Energy_ev	-2329.64439
PM7_Electronic_Energy_ev	-14110.69859
PM7_Dipole_Debye	1.9654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	225.9
PM7_COSMO_Volue_cubic_ang	243.5
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.1935905102747633
OPENEYE_Name	2-(morpholinomethyl)phenol
SMILES	c1ccc(c(c1)CN2CCOCC2)O
Canonical_SMILES	Oc1ccccc1CN1CCOCC1
InChI	1/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2
InChI_3D	1S/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,11,5,6,12,14,13/E:(5,6)(7,8)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5;s7s8s11;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:1.7396,-3.9976,0;.8764,-4.5026,0;1.7395,-2.9975,0;.0044,-4.0026,0;.8675,-2.4975,0;-.0045,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.872,-2.5001,0;2.1733,-4.2463,0;.8786,-5.0026,0;2.1721,-2.7469,0;-.4271,-4.2552,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;-1.3042,-2.7513,0;
Duplicates	CHEMBL5197011_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p0.sdf