CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188612 (102918)

Formula C₁₅H₂₂N₂O₃

MW 278.35

InChIKey HTOYBIILVCHURC-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.6534

PSA 67.43

MR 77.3414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.92498

PM7_Total_Energy_ev -3398.77661

PM7_Electronic_Energy_ev -25449.85568

PM7_Dipole_Debye 4.45963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 296.95

PM7_COSMO_Volue_cubic_ang 366.05

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.3603245033112583

OPENEYE_Name ethyl ~{N}-[4-oxo-4-(2-phenylethylamino)butyl]carbamate

SMILES c1ccc(cc1)CCNC(=O)CCCNC(=O)OCC

Canonical_SMILES CCOC(=O)NCCCC(=O)NCCc1ccccc1

InChI 1/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)/f/h16-17H

InChI_3D 1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)

AuxInfo 1/1/N:9,15,1,2,3,12,4,5,11,10,14,13,6,7,8,16,17,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s10;s12;s9;s7s13;s8s14;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,10.0104,0;1.7321,12.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,7.5104,0;0,4.0104,0;-.866,8.5104,0;.866,11.5104,0;0,5.0104,0;-.866,9.5104,0;-1.7321,5.0104,0;.866,9.5104,0;0,11.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,12.4434,0;1.9821,11.5774,0;2.1651,12.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-1.366,8.5104,0;-.366,8.5104,0;1.116,11.0774,0;.616,11.9434,0;.433,5.2604,0;-1.299,9.7604,0;

Duplicates ChEBI188612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.sdf

Formula	C₁₅H₂₂N₂O₃
MW	278.35
InChIKey	HTOYBIILVCHURC-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.6534
PSA	67.43
MR	77.3414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.92498
PM7_Total_Energy_ev	-3398.77661
PM7_Electronic_Energy_ev	-25449.85568
PM7_Dipole_Debye	4.45963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	296.95
PM7_COSMO_Volue_cubic_ang	366.05
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.3603245033112583
OPENEYE_Name	ethyl ~{N}-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILES	c1ccc(cc1)CCNC(=O)CCCNC(=O)OCC
Canonical_SMILES	CCOC(=O)NCCCC(=O)NCCc1ccccc1
InChI	1/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)/f/h16-17H
InChI_3D	1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)
AuxInfo	1/1/N:9,15,1,2,3,12,4,5,11,10,14,13,6,7,8,16,17,18,19,20/E:(4,5)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s10;s12;s9;s7s13;s8s14;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,10.0104,0;1.7321,12.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,7.5104,0;0,4.0104,0;-.866,8.5104,0;.866,11.5104,0;0,5.0104,0;-.866,9.5104,0;-1.7321,5.0104,0;.866,9.5104,0;0,11.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,12.4434,0;1.9821,11.5774,0;2.1651,12.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-1.366,8.5104,0;-.366,8.5104,0;1.116,11.0774,0;.616,11.9434,0;.433,5.2604,0;-1.299,9.7604,0;
Duplicates	ChEBI188612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188612.sdf