CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197011_p7 (2539862)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey OYLIEVIKIUHKTG-GRYRNAJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.3765

PSA 33.9

MR 59.4037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.21606

PM7_Total_Energy_ev -2337.13641

PM7_Electronic_Energy_ev -14593.04086

PM7_Dipole_Debye 1.61889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.967

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 224.18

PM7_COSMO_Volue_cubic_ang 245.37

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 12.967

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -8.4605

PM7_Electronigativity_ev 8.4605

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 7.941868440031066

OPENEYE_Name 2-(morpholin-4-ium-4-ylmethyl)phenol

SMILES c1ccc(c(c1)C[NH+]2CCOCC2)O

Canonical_SMILES Oc1ccccc1C[NH+]1CCOCC1

InChI 1/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2/p+1/fC11H16NO2/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,11,5,6,12,14,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s12;/rC:4.2648,-3.196,0;3.9274,-4.1374,0;3.6227,-2.4293,0;2.9378,-4.3139,0;2.6331,-2.6058,0;2.2857,-3.549,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;1.3012,-3.7246,0;4.757,-3.1082,0;4.2501,-4.5193,0;3.7935,-1.9594,0;2.7691,-4.7846,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.1311,-4.1948,0;.5465,-.8808,0;

Duplicates CHEMBL5197011_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	OYLIEVIKIUHKTG-GRYRNAJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.3765
PSA	33.9
MR	59.4037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.21606
PM7_Total_Energy_ev	-2337.13641
PM7_Electronic_Energy_ev	-14593.04086
PM7_Dipole_Debye	1.61889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.967
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	224.18
PM7_COSMO_Volue_cubic_ang	245.37
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	12.967
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-8.4605
PM7_Electronigativity_ev	8.4605
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	7.941868440031066
OPENEYE_Name	2-(morpholin-4-ium-4-ylmethyl)phenol
SMILES	c1ccc(c(c1)C[NH+]2CCOCC2)O
Canonical_SMILES	Oc1ccccc1C[NH+]1CCOCC1
InChI	1/C11H15NO2/c13-11-4-2-1-3-10(11)9-12-5-7-14-8-6-12/h1-4,13H,5-9H2/p+1/fC11H16NO2/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,11,5,6,12,14,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;s12;/rC:4.2648,-3.196,0;3.9274,-4.1374,0;3.6227,-2.4293,0;2.9378,-4.3139,0;2.6331,-2.6058,0;2.2857,-3.549,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;1.3012,-3.7246,0;4.757,-3.1082,0;4.2501,-4.5193,0;3.7935,-1.9594,0;2.7691,-4.7846,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.1311,-4.1948,0;.5465,-.8808,0;
Duplicates	CHEMBL5197011_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197011_p7.sdf