CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10303_s0_p0 (4699)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey CAHPJJJZLQXPKS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 1.437

PSA 83.55

MR 52.3692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.78214

PM7_Total_Energy_ev -2476.26016

PM7_Electronic_Energy_ev -14385.4463

PM7_Dipole_Debye 2.14373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 218.56

PM7_COSMO_Volue_cubic_ang 241.63

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 2.4447232006958033

OPENEYE_Name (2~{R})-2-amino-3-(3-hydroxyphenyl)-2-methyl-propanoic acid

SMILES c1cc(cc(c1)O)CC(C(=O)O)(C)N

Canonical_SMILES Oc1cccc(c1)C[C@](C(=O)O)(N)C

InChI 1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,7,10,11,13,12,14/E:(13,14)/F:8,1,2,3,4,9,5,6,7,10,11,13,14,12/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7s8s9;s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.0994,.3603,0;2.5956,-2.2371,0;0,3.0104,0;1.0968,-1.3689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;3.5994,.3596,0;2.85,.7937,0;-.433,3.2604,0;.8462,-1.8015,0;

Duplicates ChEBI10303_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	CAHPJJJZLQXPKS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	1.437
PSA	83.55
MR	52.3692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.78214
PM7_Total_Energy_ev	-2476.26016
PM7_Electronic_Energy_ev	-14385.4463
PM7_Dipole_Debye	2.14373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	218.56
PM7_COSMO_Volue_cubic_ang	241.63
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	2.4447232006958033
OPENEYE_Name	(2~{R})-2-amino-3-(3-hydroxyphenyl)-2-methyl-propanoic acid
SMILES	c1cc(cc(c1)O)CC(C(=O)O)(C)N
Canonical_SMILES	Oc1cccc(c1)C[C@](C(=O)O)(N)C
InChI	1/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,7,10,11,13,12,14/E:(13,14)/F:8,1,2,3,4,9,5,6,7,10,11,13,14,12/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7s8s9;s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;s11;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0968,-1.3703,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;3.0994,.3603,0;2.5956,-2.2371,0;0,3.0104,0;1.0968,-1.3689,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2128,-1.4389,0;3.714,-.5736,0;3.896,-1.2569,0;1.4822,-.4364,0;1.9834,.4289,0;3.5994,.3596,0;2.85,.7937,0;-.433,3.2604,0;.8462,-1.8015,0;
Duplicates	ChEBI10303_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10303_s0_p0.sdf