CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192544 (106101)

Formula C₁₀H₁₁N₂O₃

MW 207.21

InChIKey IPWQOZCSQLTKOI-SDLZOHCHNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.4418

PSA 92.42

MR 53.6989

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.56929

PM7_Total_Energy_ev -2637.63644

PM7_Electronic_Energy_ev -15017.66244

PM7_Dipole_Debye 8.28721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.2

PM7_LUMO_Energy_ev 3.215

PM7_COSMO_Area_square_ang 228.46

PM7_COSMO_Volue_cubic_ang 242.72

PM7_Electron_Affinity_ev -3.215

PM7_Ionization_Energy_ev 5.2

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -0.9925

PM7_Electronigativity_ev 0.9925

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 0.11705956625074272

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

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)/p-1/fC10H11N2O3/h12H,11H2/q-1

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:1,2,3,4,5,9,6,10,7,8,11,12,13,14,15/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:26cCCCCCCCCCCNNO-OOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s8s10;s7;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;/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;1.5,4.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;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;

Duplicates ChEBI192544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.sdf

Formula	C₁₀H₁₁N₂O₃
MW	207.21
InChIKey	IPWQOZCSQLTKOI-SDLZOHCHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.4418
PSA	92.42
MR	53.6989
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.56929
PM7_Total_Energy_ev	-2637.63644
PM7_Electronic_Energy_ev	-15017.66244
PM7_Dipole_Debye	8.28721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.2
PM7_LUMO_Energy_ev	3.215
PM7_COSMO_Area_square_ang	228.46
PM7_COSMO_Volue_cubic_ang	242.72
PM7_Electron_Affinity_ev	-3.215
PM7_Ionization_Energy_ev	5.2
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-0.9925
PM7_Electronigativity_ev	0.9925
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	0.11705956625074272
OPENEYE_Name	(2~{S})-3-phenyl-2-ureido-propanoate
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)/p-1/fC10H11N2O3/h12H,11H2/q-1
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:1,2,3,4,5,9,6,10,7,8,11,12,13,14,15/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:26cCCCCCCCCCCNNO-OOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8;s8s10;s7;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s12;/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;1.5,4.8764,0;1.5,3.1444,0;-1.7321,5.0104,0;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;
Duplicates	ChEBI192544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192544.sdf