CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5009 (2112)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey HJUFTIJOISQSKQ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

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 3.14

logP 3.9947

PSA 56.79

MR 83.1537

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.6815

PM7_Total_Energy_ev -3711.31812

PM7_Electronic_Energy_ev -25123.5894

PM7_Dipole_Debye 2.27857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 346.81

PM7_COSMO_Volue_cubic_ang 366.82

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.4225

PM7_Electronigativity_ev 4.4225

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.257705904421101

OPENEYE_Name ethyl ~{N}-[2-(4-phenoxyphenoxy)ethyl]carbamate

SMILES c1ccc(cc1)Oc2ccc(cc2)OCCNC(=O)OCC

Canonical_SMILES CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1

InChI 1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

AuxInfo 1/1/N:14,16,1,2,3,4,5,8,9,6,7,15,17,12,10,11,13,18,19,22,21,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13s15;d13;s10s11;s12s17;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.0079,0;-.8631,4.5104,0;-2.6012,3.5105,0;-1.7337,5.013,0;0,2.0104,0;-.866,3.5104,0;-2.6071,4.5156,0;-6.9372,4.0156,0;-9.5353,4.5156,0;-5.2052,4.0156,0;-8.6693,4.0156,0;-4.3391,4.5156,0;-6.0712,3.5156,0;-6.9372,5.0156,0;0,3.0104,0;-3.4731,5.0156,0;-7.8032,3.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,2.5079,0;-.4297,4.7598,0;-3.0334,3.2592,0;-1.7322,5.513,0;-9.7853,4.0826,0;-9.2853,4.9486,0;-9.9683,4.7656,0;-4.9552,3.5826,0;-5.4552,4.4486,0;-8.4193,4.4486,0;-8.9193,3.5826,0;-4.5891,4.9486,0;-4.0891,4.0826,0;-6.0712,3.0156,0;

Duplicates ChEBI5009

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	HJUFTIJOISQSKQ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
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	3.14
logP	3.9947
PSA	56.79
MR	83.1537
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.6815
PM7_Total_Energy_ev	-3711.31812
PM7_Electronic_Energy_ev	-25123.5894
PM7_Dipole_Debye	2.27857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	346.81
PM7_COSMO_Volue_cubic_ang	366.82
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.4225
PM7_Electronigativity_ev	4.4225
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.257705904421101
OPENEYE_Name	ethyl ~{N}-[2-(4-phenoxyphenoxy)ethyl]carbamate
SMILES	c1ccc(cc1)Oc2ccc(cc2)OCCNC(=O)OCC
Canonical_SMILES	CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1
InChI	1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
AuxInfo	1/1/N:14,16,1,2,3,4,5,8,9,6,7,15,17,12,10,11,13,18,19,22,21,20/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s13s15;d13;s10s11;s12s17;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.0079,0;-.8631,4.5104,0;-2.6012,3.5105,0;-1.7337,5.013,0;0,2.0104,0;-.866,3.5104,0;-2.6071,4.5156,0;-6.9372,4.0156,0;-9.5353,4.5156,0;-5.2052,4.0156,0;-8.6693,4.0156,0;-4.3391,4.5156,0;-6.0712,3.5156,0;-6.9372,5.0156,0;0,3.0104,0;-3.4731,5.0156,0;-7.8032,3.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,2.5079,0;-.4297,4.7598,0;-3.0334,3.2592,0;-1.7322,5.513,0;-9.7853,4.0826,0;-9.2853,4.9486,0;-9.9683,4.7656,0;-4.9552,3.5826,0;-5.4552,4.4486,0;-8.4193,4.4486,0;-8.9193,3.5826,0;-4.5891,4.9486,0;-4.0891,4.0826,0;-6.0712,3.0156,0;
Duplicates	ChEBI5009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5009.sdf