CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32760_p0 (10390)

Formula C₉H₁₀NO₃

MW 180.18

InChIKey OUYCCCASQSFEME-MQSXHFCPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 1.0469

PSA 83.55

MR 47.5242

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.84742

PM7_Total_Energy_ev -2314.48726

PM7_Electronic_Energy_ev -12004.67239

PM7_Dipole_Debye 12.76043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.711

PM7_LUMO_Energy_ev 2.79

PM7_COSMO_Area_square_ang 205.82

PM7_COSMO_Volue_cubic_ang 215.05

PM7_Electron_Affinity_ev -2.79

PM7_Ionization_Energy_ev 4.711

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -0.9605

PM7_Electronigativity_ev 0.9605

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 0.12299163444874017

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])N)O

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

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/fC9H10NO3/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)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,13,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23cCCCCCCCCCNO-OOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;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;0,-3,0;1.5,-1.134,0;1.5,-2.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI32760_p0;ChEBI32773_p0;ChEBI32784_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.sdf

Formula	C₉H₁₀NO₃
MW	180.18
InChIKey	OUYCCCASQSFEME-MQSXHFCPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	1.0469
PSA	83.55
MR	47.5242
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.84742
PM7_Total_Energy_ev	-2314.48726
PM7_Electronic_Energy_ev	-12004.67239
PM7_Dipole_Debye	12.76043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.711
PM7_LUMO_Energy_ev	2.79
PM7_COSMO_Area_square_ang	205.82
PM7_COSMO_Volue_cubic_ang	215.05
PM7_Electron_Affinity_ev	-2.79
PM7_Ionization_Energy_ev	4.711
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-0.9605
PM7_Electronigativity_ev	0.9605
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	0.12299163444874017
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])N)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)N
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/fC9H10NO3/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)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,13,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:23cCCCCCCCCCNO-OOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;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;0,-3,0;1.5,-1.134,0;1.5,-2.866,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI32760_p0;ChEBI32773_p0;ChEBI32784_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32760_p0.sdf