CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17215_p7 (6226)

Formula C₁₀H₁₄NO₃

MW 196.23

InChIKey MWZPENIJLUWBSY-WDSQIUMGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP -0.2818

PSA 74.17

MR 53.1021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.98131

PM7_Total_Energy_ev -2482.68301

PM7_Electronic_Energy_ev -14108.63326

PM7_Dipole_Debye 7.98226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.534

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 230.46

PM7_COSMO_Volue_cubic_ang 242.83

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 12.534

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -8.3435

PM7_Electronigativity_ev 8.3435

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 8.306167790239828

OPENEYE_Name [(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)OC)[NH3+])O

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/fC10H14NO3/h11H/q+1

InChI_3D 1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.5,-3,0;-.5,-3,0;-.433,3.2604,0;0,-3.5,0;

Duplicates ChEBI17215_p7;ChEBI182004_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.sdf

Formula	C₁₀H₁₄NO₃
MW	196.23
InChIKey	MWZPENIJLUWBSY-WDSQIUMGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	-0.2818
PSA	74.17
MR	53.1021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.98131
PM7_Total_Energy_ev	-2482.68301
PM7_Electronic_Energy_ev	-14108.63326
PM7_Dipole_Debye	7.98226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.534
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	230.46
PM7_COSMO_Volue_cubic_ang	242.83
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	12.534
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-8.3435
PM7_Electronigativity_ev	8.3435
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	8.306167790239828
OPENEYE_Name	[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)OC)[NH3+])O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/fC10H14NO3/h11H/q+1
InChI_3D	1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/F:m/E:m/rA:28cCCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s6;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.5,-3,0;-.5,-3,0;-.433,3.2604,0;0,-3.5,0;
Duplicates	ChEBI17215_p7;ChEBI182004_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p7.sdf