CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19960_s0_p0 (7184)

Formula C₉H₁₀NO₃

MW 180.18

InChIKey JYPHNHPXFNEZBR-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 -1.96

logP 1.567

PSA 83.55

MR 47.5242

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.15915

PM7_Total_Energy_ev -2314.2812

PM7_Electronic_Energy_ev -12189.62637

PM7_Dipole_Debye 13.3185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.571

PM7_LUMO_Energy_ev 2.749

PM7_COSMO_Area_square_ang 204.55

PM7_COSMO_Volue_cubic_ang 214.37

PM7_Electron_Affinity_ev -2.749

PM7_Ionization_Energy_ev 4.571

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -0.911

PM7_Electronigativity_ev 0.911

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 0.11337718579234973

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

SMILES c1cc(ccc1C(CC(=O)[O-])N)O

Canonical_SMILES OC(=O)C[C@H](c1ccc(cc1)O)N

InChI 1/C9H11NO3/c10-8(5-9(12)13)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(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/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;;s7;s5s8;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;0,-3.75,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;.866,-4.25,0;-.866,-4.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;-.433,3.2604,0;

Duplicates ChEBI19960_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.sdf

Formula	C₉H₁₀NO₃
MW	180.18
InChIKey	JYPHNHPXFNEZBR-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	-1.96
logP	1.567
PSA	83.55
MR	47.5242
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.15915
PM7_Total_Energy_ev	-2314.2812
PM7_Electronic_Energy_ev	-12189.62637
PM7_Dipole_Debye	13.3185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.571
PM7_LUMO_Energy_ev	2.749
PM7_COSMO_Area_square_ang	204.55
PM7_COSMO_Volue_cubic_ang	214.37
PM7_Electron_Affinity_ev	-2.749
PM7_Ionization_Energy_ev	4.571
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-0.911
PM7_Electronigativity_ev	0.911
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	0.11337718579234973
OPENEYE_Name	(3~{R})-3-amino-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1C(CC(=O)[O-])N)O
Canonical_SMILES	OC(=O)C[C@H](c1ccc(cc1)O)N
InChI	1/C9H11NO3/c10-8(5-9(12)13)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(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/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;;s7;s5s8;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;0,-3.75,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;.866,-4.25,0;-.866,-4.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;-.433,3.2604,0;
Duplicates	ChEBI19960_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19960_s0_p0.sdf