CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01647 (1888)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey PCCPERGCFKIYIS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.7678

PSA 56.79

MR 74.5867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.9474

PM7_Total_Energy_ev -3343.14917

PM7_Electronic_Energy_ev -22816.52388

PM7_Dipole_Debye 6.17921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 297.18

PM7_COSMO_Volue_cubic_ang 323.37

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 9.084

PM7_Global_Hardness_ev 4.542

PM7_Global_Softness_ev 0.22016732716864817

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.1355

PM7_Electrophilicity_ev 2.5384416556583003

OPENEYE_Name (5~{R})-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-oxazolidin-2-one

SMILES c1cc(c(cc1C2(CNC(=O)O2)C)OCCC)OC

Canonical_SMILES CCCOc1cc(ccc1OC)[C@]1(C)CNC(=O)O1

InChI 1/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1

AuxInfo 1/1/N:11,10,12,13,1,2,14,3,8,4,5,6,7,9,15,16,18,19,17/F:m/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s9;;;s11;s13;s7s8;d7;s7s9;s5s12;s6s14;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;-4.138,3.9981,0;-4.7508,-1.9783,0;-4.2418,3.0035,0;-4.3455,2.0089,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-4.65,-.9834,0;-4.4492,1.0142,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-3.6407,3.9462,0;-4.6353,4.0499,0;-4.0862,4.4954,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;-4.7391,3.0553,0;-3.7444,2.9516,0;-4.8428,2.0607,0;-3.8482,1.957,0;1.2948,-.4048,0;

Duplicates DB01647

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	PCCPERGCFKIYIS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.7678
PSA	56.79
MR	74.5867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.9474
PM7_Total_Energy_ev	-3343.14917
PM7_Electronic_Energy_ev	-22816.52388
PM7_Dipole_Debye	6.17921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	297.18
PM7_COSMO_Volue_cubic_ang	323.37
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	9.084
PM7_Global_Hardness_ev	4.542
PM7_Global_Softness_ev	0.22016732716864817
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.1355
PM7_Electrophilicity_ev	2.5384416556583003
OPENEYE_Name	(5~{R})-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-oxazolidin-2-one
SMILES	c1cc(c(cc1C2(CNC(=O)O2)C)OCCC)OC
Canonical_SMILES	CCCOc1cc(ccc1OC)[C@]1(C)CNC(=O)O1
InChI	1/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
AuxInfo	1/1/N:11,10,12,13,1,2,14,3,8,4,5,6,7,9,15,16,18,19,17/F:m/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s9;;;s11;s13;s7s8;d7;s7s9;s5s12;s6s14;s1;s2;s3;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;-4.138,3.9981,0;-4.7508,-1.9783,0;-4.2418,3.0035,0;-4.3455,2.0089,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-4.65,-.9834,0;-4.4492,1.0142,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;.0518,-.4973,0;-.4893,-.1031,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-3.6407,3.9462,0;-4.6353,4.0499,0;-4.0862,4.4954,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;-4.7391,3.0553,0;-3.7444,2.9516,0;-4.8428,2.0607,0;-3.8482,1.957,0;1.2948,-.4048,0;
Duplicates	DB01647
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01647.sdf