CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5764_p7 (2480)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey KUBCEEMXQZUPDQ-JTAQTCRSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.0792

PSA 24.67

MR 52.0057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.31027

PM7_Total_Energy_ev -1919.13267

PM7_Electronic_Energy_ev -10983.28048

PM7_Dipole_Debye 14.16503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 221.08

PM7_COSMO_Volue_cubic_ang 228.52

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 8.262455776866915

OPENEYE_Name 2-(4-hydroxyphenyl)ethyl-dimethyl-ammonium

SMILES c1cc(ccc1CC[NH+](C)C)O

Canonical_SMILES Oc1ccc(cc1)CC[NH+](C)C

InChI 1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;.5,-3,0;

Duplicates ChEBI5764_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	KUBCEEMXQZUPDQ-JTAQTCRSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.0792
PSA	24.67
MR	52.0057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.31027
PM7_Total_Energy_ev	-1919.13267
PM7_Electronic_Energy_ev	-10983.28048
PM7_Dipole_Debye	14.16503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	221.08
PM7_COSMO_Volue_cubic_ang	228.52
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	8.262455776866915
OPENEYE_Name	2-(4-hydroxyphenyl)ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1CC[NH+](C)C)O
Canonical_SMILES	Oc1ccc(cc1)CC[NH+](C)C
InChI	1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;s7s8s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-3,0;0,-4,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-3.5,0;-1.5,-3,0;-.5,-4,0;.5,-4,0;0,-4.5,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.433,3.2604,0;.5,-3,0;
Duplicates	ChEBI5764_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5764_p7.sdf