CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43980_p7 (13303)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey SCIFESDRCALIIM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.1245

PSA 53.91

MR 51.6602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.13128

PM7_Total_Energy_ev -2179.70794

PM7_Electronic_Energy_ev -12356.15684

PM7_Dipole_Debye 11.49396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 215.28

PM7_COSMO_Volue_cubic_ang 230.68

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.710130269621844

OPENEYE_Name (2~{S})-2-(methylammonio)-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])[NH2+]C

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1)[NH2+]C

InChI 1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-3,3.0104,0;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;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;

Duplicates ChEBI43980_p7;ChEBI61883

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	SCIFESDRCALIIM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.1245
PSA	53.91
MR	51.6602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.13128
PM7_Total_Energy_ev	-2179.70794
PM7_Electronic_Energy_ev	-12356.15684
PM7_Dipole_Debye	11.49396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	215.28
PM7_COSMO_Volue_cubic_ang	230.68
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.710130269621844
OPENEYE_Name	(2~{S})-2-(methylammonio)-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])[NH2+]C
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)[NH2+]C
InChI	1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;d7;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-3,3.0104,0;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;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,3.5104,0;-2,2.5104,0;
Duplicates	ChEBI43980_p7;ChEBI61883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43980_p7.sdf