CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04058 (4356)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey IPWQOZCSQLTKOI-JZMXOKCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.4418

PSA 92.42

MR 53.6989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.13865

PM7_Total_Energy_ev -2649.1903

PM7_Electronic_Energy_ev -15607.6002

PM7_Dipole_Debye 4.28031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 226.74

PM7_COSMO_Volue_cubic_ang 246.67

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.3619758180695616

OPENEYE_Name (2~{S})-3-phenyl-2-ureido-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)N

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)N

InChI 1/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/f/h12-13H,11H2

InChI_3D 1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,15,13,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s8s10;d7;d8;s7;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.299,6.7604,0;-.433,6.7604,0;.433,5.2604,0;2,4.8764,0;

Duplicates DB04058

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	IPWQOZCSQLTKOI-JZMXOKCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.4418
PSA	92.42
MR	53.6989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.13865
PM7_Total_Energy_ev	-2649.1903
PM7_Electronic_Energy_ev	-15607.6002
PM7_Dipole_Debye	4.28031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	226.74
PM7_COSMO_Volue_cubic_ang	246.67
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.3619758180695616
OPENEYE_Name	(2~{S})-3-phenyl-2-ureido-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)N
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)NC(=O)N
InChI	1/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/f/h12-13H,11H2
InChI_3D	1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,15,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,9,6,10,7,8,11,12,15,13,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s8s10;d7;d8;s7;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;1.5,3.1444,0;-1.7321,5.0104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.299,6.7604,0;-.433,6.7604,0;.433,5.2604,0;2,4.8764,0;
Duplicates	DB04058
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04058.sdf