CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04256_p0 (4567)

Formula C₁₀H₁₁NO₄

MW 209.2

InChIKey DNCAZYRLRMTVSF-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP 1.3436

PSA 100.62

MR 52.3435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.25114

PM7_Total_Energy_ev -2744.58442

PM7_Electronic_Energy_ev -15341.18209

PM7_Dipole_Debye 2.828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.266

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 226.52

PM7_COSMO_Volue_cubic_ang 242.82

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 10.266

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 3.405896849757674

OPENEYE_Name 4-[(1~{S})-1-amino-1-carboxy-ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C(=O)O)(C)N

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

InChI 1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,14,13,15/E:(2,3)(4,5)(12,13)(14,15)/F:9,1,2,3,4,5,6,7,8,10,11,14,12,15,13/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s10;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;1,3.7604,0;-.866,-1.5,0;-.866,5.2604,0;.866,-1.5,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1.25,4.1934,0;1.25,3.3274,0;.866,-2,0;.866,5.7604,0;

Duplicates DB04256_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.sdf

Formula	C₁₀H₁₁NO₄
MW	209.2
InChIKey	DNCAZYRLRMTVSF-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	1.3436
PSA	100.62
MR	52.3435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.25114
PM7_Total_Energy_ev	-2744.58442
PM7_Electronic_Energy_ev	-15341.18209
PM7_Dipole_Debye	2.828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.266
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	226.52
PM7_COSMO_Volue_cubic_ang	242.82
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	10.266
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	3.405896849757674
OPENEYE_Name	4-[(1~{S})-1-amino-1-carboxy-ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C(=O)O)(C)N
Canonical_SMILES	OC(=O)c1ccc(cc1)[C@@](C(=O)O)(N)C
InChI	1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,10,11,12,14,13,15/E:(2,3)(4,5)(12,13)(14,15)/F:9,1,2,3,4,5,6,7,8,10,11,14,12,15,13/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s10;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s11;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;1,3.7604,0;-.866,-1.5,0;-.866,5.2604,0;.866,-1.5,0;.866,5.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;1.25,4.1934,0;1.25,3.3274,0;.866,-2,0;.866,5.7604,0;
Duplicates	DB04256_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p0.sdf