CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13341_s0_p0_t0 (11079)

Formula C₁₁H₁₂N₂O₂

MW 204.23

InChIKey RXOIEVSUURELPG-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.0765

PSA 50.69

MR 59.6197

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.53793

PM7_Total_Energy_ev -2475.21757

PM7_Electronic_Energy_ev -14538.0181

PM7_Dipole_Debye 6.1058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 236.87

PM7_COSMO_Volue_cubic_ang 242.49

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 2.4590278534031413

OPENEYE_Name (5~{R})-2-(ethylamino)-5-phenyl-oxazol-4-one

SMILES c1ccc(cc1)C2C(=O)N=C(O2)NCC

Canonical_SMILES CCNC1=NC(=O)[C@H](O1)c1ccccc1

InChI 1/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m1/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,9,7,8,13,12,14,15/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;s10;s7d8;s8s11;d7;s8s9;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s13;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;;1.3131,.9519,0;-.3065,.9519,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;

Duplicates DB13341_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.sdf

Formula	C₁₁H₁₂N₂O₂
MW	204.23
InChIKey	RXOIEVSUURELPG-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.0765
PSA	50.69
MR	59.6197
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.53793
PM7_Total_Energy_ev	-2475.21757
PM7_Electronic_Energy_ev	-14538.0181
PM7_Dipole_Debye	6.1058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	236.87
PM7_COSMO_Volue_cubic_ang	242.49
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	2.4590278534031413
OPENEYE_Name	(5~{R})-2-(ethylamino)-5-phenyl-oxazol-4-one
SMILES	c1ccc(cc1)C2C(=O)N=C(O2)NCC
Canonical_SMILES	CCNC1=NC(=O)[C@H](O1)c1ccccc1
InChI	1/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m1/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,9,7,8,13,12,14,15/E:(4,5)(6,7)/F:m/E:m/rA:27cCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;;s10;s7d8;s8s11;d7;s8s9;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s13;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;;1.3131,.9519,0;-.3065,.9519,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;
Duplicates	DB13341_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13341_s0_p0_t0.sdf