CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109686 (10427)

Formula C₁₉H₂₉NO₄

MW 335.44

InChIKey AYVVUVAHRPZBNI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

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 3.29

logP 3.6861

PSA 67.79

MR 94.3005

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.84353

PM7_Total_Energy_ev -4093.69906

PM7_Electronic_Energy_ev -30962.81745

PM7_Dipole_Debye 2.80932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 394.04

PM7_COSMO_Volue_cubic_ang 428.09

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.995

PM7_Global_Hardness_ev 4.4975

PM7_Global_Softness_ev 0.22234574763757642

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.124375

PM7_Electrophilicity_ev 2.0132607281823236

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

SMILES c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OCCC

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

InChI 1/C19H29NO4/c1-2-12-24-19(22)20-11-13-23-17-9-7-15(8-10-17)14-16-5-3-4-6-18(16)21/h7-10,16,18,21H,2-6,11-14H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H29NO4/c1-2-12-24-19(22)20-11-13-23-17-9-7-15(8-10-17)14-16-5-3-4-6-18(16)21/h7-10,16,18,21H,2-6,11-14H2,1H3,(H,20,22)/t16-,18+/m0/s1

AuxInfo 1/1/N:14,16,8,9,10,11,1,2,3,4,17,18,19,15,5,12,6,13,7,20,22,21,23,24/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;s5s12;s14;;s16;s17;s7s17;d7;s13;s6s19;s7s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/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;-3.4641,9.0104,0;0,-1,0;-3.4641,8.0104,0;-1.7321,4.0104,0;-3.4641,7.0104,0;-.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;-3.9641,9.0104,0;-2.9641,9.0104,0;-3.4641,9.5104,0;.5,-1,0;-.5,-1,0;-2.9641,8.0104,0;-3.9641,8.0104,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.9641,7.0104,0;-3.9641,7.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;

Duplicates CHEMBL109686;CHEMBL111483

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.sdf

Formula	C₁₉H₂₉NO₄
MW	335.44
InChIKey	AYVVUVAHRPZBNI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
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	3.29
logP	3.6861
PSA	67.79
MR	94.3005
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.84353
PM7_Total_Energy_ev	-4093.69906
PM7_Electronic_Energy_ev	-30962.81745
PM7_Dipole_Debye	2.80932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	394.04
PM7_COSMO_Volue_cubic_ang	428.09
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.995
PM7_Global_Hardness_ev	4.4975
PM7_Global_Softness_ev	0.22234574763757642
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.124375
PM7_Electrophilicity_ev	2.0132607281823236
OPENEYE_Name	propyl ~{N}-[2-[4-[[(1~{S},2~{R})-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OCCC
Canonical_SMILES	CCCOC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCC[C@H]1O
InChI	1/C19H29NO4/c1-2-12-24-19(22)20-11-13-23-17-9-7-15(8-10-17)14-16-5-3-4-6-18(16)21/h7-10,16,18,21H,2-6,11-14H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H29NO4/c1-2-12-24-19(22)20-11-13-23-17-9-7-15(8-10-17)14-16-5-3-4-6-18(16)21/h7-10,16,18,21H,2-6,11-14H2,1H3,(H,20,22)/t16-,18+/m0/s1
AuxInfo	1/1/N:14,16,8,9,10,11,1,2,3,4,17,18,19,15,5,12,6,13,7,20,22,21,23,24/E:(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;s5s12;s14;;s16;s17;s7s17;d7;s13;s6s19;s7s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/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;-3.4641,9.0104,0;0,-1,0;-3.4641,8.0104,0;-1.7321,4.0104,0;-3.4641,7.0104,0;-.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;-3.9641,9.0104,0;-2.9641,9.0104,0;-3.4641,9.5104,0;.5,-1,0;-.5,-1,0;-2.9641,8.0104,0;-3.9641,8.0104,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.9641,7.0104,0;-3.9641,7.0104,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;
Duplicates	CHEMBL109686;CHEMBL111483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109686.sdf