CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08994 (8626)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey UUCMDZWCRNZCOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.7996

PSA 69.73

MR 93.5196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.70332

PM7_Total_Energy_ev -3860.28158

PM7_Electronic_Energy_ev -29688.65287

PM7_Dipole_Debye 1.71698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 349.57

PM7_COSMO_Volue_cubic_ang 395.71

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.332788989925422

OPENEYE_Name 2-[(4,5-diphenyloxazol-2-yl)-(2-hydroxyethyl)amino]ethanol

SMILES c1ccc(cc1)c2c(oc(n2)N(CCO)CCO)c3ccccc3

Canonical_SMILES OCCN(c1nc(c(o1)c1ccccc1)c1ccccc1)CCO

InChI 1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

InChI_3D 1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,16,17,18,19,11,12,13,14,15,20,21,23,24,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;;s16;s17;s13d15;s15s16s17;s14s15;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.0068,.5895,0;2.683,3.2154,0;3.7491,-.0806,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;2.8922,4.1933,0;4.4913,-.7507,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6718,.2184,0;3.3419,.9607,0;2.1941,3.32,0;3.1719,3.1108,0;4.0841,.2905,0;3.414,-.4517,0;2.5211,4.5283,0;4.9671,-.5968,0;

Duplicates DB08994

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	UUCMDZWCRNZCOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.7996
PSA	69.73
MR	93.5196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.70332
PM7_Total_Energy_ev	-3860.28158
PM7_Electronic_Energy_ev	-29688.65287
PM7_Dipole_Debye	1.71698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	349.57
PM7_COSMO_Volue_cubic_ang	395.71
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.332788989925422
OPENEYE_Name	2-[(4,5-diphenyloxazol-2-yl)-(2-hydroxyethyl)amino]ethanol
SMILES	c1ccc(cc1)c2c(oc(n2)N(CCO)CCO)c3ccccc3
Canonical_SMILES	OCCN(c1nc(c(o1)c1ccccc1)c1ccccc1)CCO
InChI	1/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2
InChI_3D	1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,16,17,18,19,11,12,13,14,15,20,21,23,24,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;;s16;s17;s13d15;s15s16s17;s14s15;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.0068,.5895,0;2.683,3.2154,0;3.7491,-.0806,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;2.8922,4.1933,0;4.4913,-.7507,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6718,.2184,0;3.3419,.9607,0;2.1941,3.32,0;3.1719,3.1108,0;4.0841,.2905,0;3.414,-.4517,0;2.5211,4.5283,0;4.9671,-.5968,0;
Duplicates	DB08994
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08994.sdf