CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32487 (10302)

Formula C₉H₁₂NO₂

MW 166.2

InChIKey COLNVLDHVKWLRT-IYLJRYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -0.0758

PSA 64.94

MR 46.7589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.85032

PM7_Total_Energy_ev -2037.67835

PM7_Electronic_Energy_ev -10950.34801

PM7_Dipole_Debye 5.54328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.332

PM7_LUMO_Energy_ev -4.291

PM7_COSMO_Area_square_ang 201.2

PM7_COSMO_Volue_cubic_ang 210.48

PM7_Electron_Affinity_ev 4.291

PM7_Ionization_Energy_ev 13.332

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -8.8115

PM7_Electronigativity_ev 8.8115

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 8.587825710651476

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

SMILES c1ccc(cc1)CC(C(=O)O)[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccccc1

InChI 1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/fC9H12NO2/h10-11H/q+1

InChI_3D 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,10,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-1.866,5.0104,0;

Duplicates ChEBI32487;ChEBI32495;ChEBI32505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.sdf

Formula	C₉H₁₂NO₂
MW	166.2
InChIKey	COLNVLDHVKWLRT-IYLJRYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-0.0758
PSA	64.94
MR	46.7589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.85032
PM7_Total_Energy_ev	-2037.67835
PM7_Electronic_Energy_ev	-10950.34801
PM7_Dipole_Debye	5.54328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.332
PM7_LUMO_Energy_ev	-4.291
PM7_COSMO_Area_square_ang	201.2
PM7_COSMO_Volue_cubic_ang	210.48
PM7_Electron_Affinity_ev	4.291
PM7_Ionization_Energy_ev	13.332
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-8.8115
PM7_Electronigativity_ev	8.8115
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	8.587825710651476
OPENEYE_Name	[(1~{S})-1-carboxy-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)O)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccccc1
InChI	1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/fC9H12NO2/h10-11H/q+1
InChI_3D	1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,10,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;-1.866,5.0104,0;
Duplicates	ChEBI32487;ChEBI32495;ChEBI32505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32487.sdf