CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04256_p7 (4568)

Formula C₁₀H₁₀NO₄

MW 208.19

InChIKey DNCAZYRLRMTVSF-NGSKOWDQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -0.0735

PSA 102.24

MR 53.6012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.9464

PM7_Total_Energy_ev -2731.97414

PM7_Electronic_Energy_ev -15067.48509

PM7_Dipole_Debye 17.19919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.268

PM7_LUMO_Energy_ev 2.425

PM7_COSMO_Area_square_ang 222.61

PM7_COSMO_Volue_cubic_ang 238.17

PM7_Electron_Affinity_ev -2.425

PM7_Ionization_Energy_ev 5.268

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -1.4215

PM7_Electronigativity_ev 1.4215

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 0.2626624528792409

OPENEYE_Name 4-[(1~{S})-1-azaniumyl-1-carboxylato-ethyl]benzoate

SMILES c1cc(ccc1C(=O)[O-])C(C(=O)[O-])(C)[NH3+]

Canonical_SMILES OC(=O)c1ccc(cc1)[C@@](C(=O)O)([NH3+])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)/p-1/fC10H10NO4/h11H/q-1

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)/p+1/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:m/E:m/rA:25cCCCCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s10;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;0,3.0104,0;1,3.0104,0;-.866,-1.5,0;.866,4.5104,0;.866,-1.5,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;

Duplicates DB04256_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.sdf

Formula	C₁₀H₁₀NO₄
MW	208.19
InChIKey	DNCAZYRLRMTVSF-NGSKOWDQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-0.0735
PSA	102.24
MR	53.6012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.9464
PM7_Total_Energy_ev	-2731.97414
PM7_Electronic_Energy_ev	-15067.48509
PM7_Dipole_Debye	17.19919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.268
PM7_LUMO_Energy_ev	2.425
PM7_COSMO_Area_square_ang	222.61
PM7_COSMO_Volue_cubic_ang	238.17
PM7_Electron_Affinity_ev	-2.425
PM7_Ionization_Energy_ev	5.268
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-1.4215
PM7_Electronigativity_ev	1.4215
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	0.2626624528792409
OPENEYE_Name	4-[(1~{S})-1-azaniumyl-1-carboxylato-ethyl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C(C(=O)[O-])(C)[NH3+]
Canonical_SMILES	OC(=O)c1ccc(cc1)[C@@](C(=O)O)([NH3+])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)/p-1/fC10H10NO4/h11H/q-1
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)/p+1/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:m/E:m/rA:25cCCCCCCCCCCN+OOO-O-HHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s10;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s9;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;0,3.0104,0;1,3.0104,0;-.866,-1.5,0;.866,4.5104,0;.866,-1.5,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;
Duplicates	DB04256_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04256_p7.sdf