CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110082 (10867)

Formula C₁₇H₂₅NO₄

MW 307.39

InChIKey BFHIWMVROSONPM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

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 2.4

logP 2.9059

PSA 67.79

MR 84.6865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.35041

PM7_Total_Energy_ev -3793.67098

PM7_Electronic_Energy_ev -27319.87433

PM7_Dipole_Debye 2.62602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 353.58

PM7_COSMO_Volue_cubic_ang 385.09

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.027027925975325

OPENEYE_Name methyl ~{N}-[2-[4-[[(1~{S},2~{R})-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate

SMILES c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OC

Canonical_SMILES COC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCC[C@H]1O

InChI 1/C17H25NO4/c1-21-17(20)18-10-11-22-15-8-6-13(7-9-15)12-14-4-2-3-5-16(14)19/h6-9,14,16,19H,2-5,10-12H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H25NO4/c1-21-17(20)18-10-11-22-15-8-6-13(7-9-15)12-14-4-2-3-5-16(14)19/h6-9,14,16,19H,2-5,10-12H2,1H3,(H,18,20)/t14-,16+/m0/s1

AuxInfo 1/1/N:14,8,9,10,11,1,2,3,4,16,17,15,5,12,6,13,7,18,20,19,22,21/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;s5s12;;s16;s7s16;d7;s13;s6s17;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.5104,0;-.2945,-4.46,0;-1.2805,-4.293,0;.3475,-3.6932,0;-1.628,-3.3498,0;0,-2.75,0;-.9895,-2.5735,0;-3.4641,7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,6.0104,0;-2.5102,-1.7075,0;0,3.0104,0;-3.4641,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1392,-4.7087,0;-.4632,-4.9306,0;-1.2776,-4.793,0;-1.7725,-4.3823,0;.7798,-3.4419,0;.6697,-4.0756,0;-2.0595,-3.6024,0;-1.9524,-2.9693,0;.4922,-2.6622,0;-.8194,-2.1033,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;.5,-1,0;-.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;

Duplicates CHEMBL110082

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.sdf

Formula	C₁₇H₂₅NO₄
MW	307.39
InChIKey	BFHIWMVROSONPM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
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	2.4
logP	2.9059
PSA	67.79
MR	84.6865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.35041
PM7_Total_Energy_ev	-3793.67098
PM7_Electronic_Energy_ev	-27319.87433
PM7_Dipole_Debye	2.62602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	353.58
PM7_COSMO_Volue_cubic_ang	385.09
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.027027925975325
OPENEYE_Name	methyl ~{N}-[2-[4-[[(1~{S},2~{R})-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OC
Canonical_SMILES	COC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCC[C@H]1O
InChI	1/C17H25NO4/c1-21-17(20)18-10-11-22-15-8-6-13(7-9-15)12-14-4-2-3-5-16(14)19/h6-9,14,16,19H,2-5,10-12H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H25NO4/c1-21-17(20)18-10-11-22-15-8-6-13(7-9-15)12-14-4-2-3-5-16(14)19/h6-9,14,16,19H,2-5,10-12H2,1H3,(H,18,20)/t14-,16+/m0/s1
AuxInfo	1/1/N:14,8,9,10,11,1,2,3,4,16,17,15,5,12,6,13,7,18,20,19,22,21/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;s5s12;;s16;s7s16;d7;s13;s6s17;s7s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.5104,0;-.2945,-4.46,0;-1.2805,-4.293,0;.3475,-3.6932,0;-1.628,-3.3498,0;0,-2.75,0;-.9895,-2.5735,0;-3.4641,7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,6.0104,0;-2.5102,-1.7075,0;0,3.0104,0;-3.4641,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1392,-4.7087,0;-.4632,-4.9306,0;-1.2776,-4.793,0;-1.7725,-4.3823,0;.7798,-3.4419,0;.6697,-4.0756,0;-2.0595,-3.6024,0;-1.9524,-2.9693,0;.4922,-2.6622,0;-.8194,-2.1033,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;.5,-1,0;-.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;
Duplicates	CHEMBL110082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110082.sdf