CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32762 (10391)

Formula C₉H₁₂NO₃

MW 182.2

InChIKey OUYCCCASQSFEME-AFHYRMEHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -0.3702

PSA 85.17

MR 48.7819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.98435

PM7_Total_Energy_ev -2333.07866

PM7_Electronic_Energy_ev -12550.14298

PM7_Dipole_Debye 6.52304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.648

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 210.96

PM7_COSMO_Volue_cubic_ang 221.57

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 12.648

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -8.4625

PM7_Electronigativity_ev 8.4625

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 8.555000149325052

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

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

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

InChI 1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/fC9H12NO3/h10,12H/q+1

InChI_3D 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:25cCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI32762;ChEBI32775;ChEBI32786_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.sdf

Formula	C₉H₁₂NO₃
MW	182.2
InChIKey	OUYCCCASQSFEME-AFHYRMEHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-0.3702
PSA	85.17
MR	48.7819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.98435
PM7_Total_Energy_ev	-2333.07866
PM7_Electronic_Energy_ev	-12550.14298
PM7_Dipole_Debye	6.52304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.648
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	210.96
PM7_COSMO_Volue_cubic_ang	221.57
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	12.648
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-8.4625
PM7_Electronigativity_ev	8.4625
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	8.555000149325052
OPENEYE_Name	[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)O)[NH3+])O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/fC9H12NO3/h10,12H/q+1
InChI_3D	1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:25cCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI32762;ChEBI32775;ChEBI32786_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32762.sdf