CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190664_s0_p7 (104596)

Formula C₁₂H₁₈NO₂

MW 208.28

InChIKey CKCUWHAMJDWXOH-RLXFMVOHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.2043

PSA 33.9

MR 63.3495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.03397

PM7_Total_Energy_ev -2486.86514

PM7_Electronic_Energy_ev -15926.51142

PM7_Dipole_Debye 3.33669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.869

PM7_LUMO_Energy_ev -3.944

PM7_COSMO_Area_square_ang 247.69

PM7_COSMO_Volue_cubic_ang 268.09

PM7_Electron_Affinity_ev 3.944

PM7_Ionization_Energy_ev 12.869

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -8.4065

PM7_Electronigativity_ev 8.4065

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 7.918122380952381

OPENEYE_Name (1~{S})-2-morpholin-4-ium-4-yl-1-phenyl-ethanol

SMILES c1ccc(cc1)C(C[NH+]2CCOCC2)O

Canonical_SMILES O[C@@H](c1ccccc1)C[NH+]1CCOCC1

InChI 1/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/p+1/fC12H18NO2/h13H/q+1

InChI_3D 1S/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,11,6,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8s11;s9s10;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s13;/rC:4.5659,-4.9138,0;3.5814,-5.0894,0;4.9116,-3.9754,0;2.9361,-4.3187,0;4.2662,-3.2048,0;3.2752,-3.3725,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;1.8665,-3.2479,0;4.887,-5.2971,0;3.4107,-5.5593,0;5.4042,-3.8898,0;2.4438,-4.4065,0;4.4391,-2.7356,0;-.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;3.0165,-2.2848,0;1.3968,-3.0764,0;.5465,-.8808,0;

Duplicates ChEBI190664_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.sdf

Formula	C₁₂H₁₈NO₂
MW	208.28
InChIKey	CKCUWHAMJDWXOH-RLXFMVOHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.2043
PSA	33.9
MR	63.3495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.03397
PM7_Total_Energy_ev	-2486.86514
PM7_Electronic_Energy_ev	-15926.51142
PM7_Dipole_Debye	3.33669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.869
PM7_LUMO_Energy_ev	-3.944
PM7_COSMO_Area_square_ang	247.69
PM7_COSMO_Volue_cubic_ang	268.09
PM7_Electron_Affinity_ev	3.944
PM7_Ionization_Energy_ev	12.869
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-8.4065
PM7_Electronigativity_ev	8.4065
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	7.918122380952381
OPENEYE_Name	(1~{S})-2-morpholin-4-ium-4-yl-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(C[NH+]2CCOCC2)O
Canonical_SMILES	O[C@@H](c1ccccc1)C[NH+]1CCOCC1
InChI	1/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/p+1/fC12H18NO2/h13H/q+1
InChI_3D	1S/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,11,6,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8s11;s9s10;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s13;/rC:4.5659,-4.9138,0;3.5814,-5.0894,0;4.9116,-3.9754,0;2.9361,-4.3187,0;4.2662,-3.2048,0;3.2752,-3.3725,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.6331,-2.6058,0;.8675,-.4975,0;.8675,1.5129,0;1.8665,-3.2479,0;4.887,-5.2971,0;3.4107,-5.5593,0;5.4042,-3.8898,0;2.4438,-4.4065,0;4.4391,-2.7356,0;-.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;3.0165,-2.2848,0;1.3968,-3.0764,0;.5465,-.8808,0;
Duplicates	ChEBI190664_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p7.sdf