CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111280 (12273)

Formula C₁₉H₂₉NO₄

MW 335.44

InChIKey VROWNXYUZHFLLW-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 10

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 3.34

logP 3.6845

PSA 67.79

MR 94.3005

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.37719

PM7_Total_Energy_ev -4093.736

PM7_Electronic_Energy_ev -31588.7056

PM7_Dipole_Debye 3.73487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 385.83

PM7_COSMO_Volue_cubic_ang 433.7

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.1795

PM7_Electronigativity_ev 4.1795

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 1.9476218363251199

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

SMILES c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OC(C)C

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

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

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

AuxInfo 1/1/N:14,15,8,9,10,11,1,2,3,4,17,18,16,19,5,12,6,13,7,20,22,21,23,24/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;;s5s12;;s17;s14s15;s7s17;d7;s13;s6s18;s7s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;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;-2.4641,7.0104,0;-4.4641,7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,7.0104,0;-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;-2.4641,7.5104,0;-2.4641,6.5104,0;-1.9641,7.0104,0;-4.4641,6.5104,0;-4.4641,7.5104,0;-4.9641,7.0104,0;.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;-3.4641,7.5104,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;

Duplicates CHEMBL111280

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.sdf

Formula	C₁₉H₂₉NO₄
MW	335.44
InChIKey	VROWNXYUZHFLLW-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	10
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	3.34
logP	3.6845
PSA	67.79
MR	94.3005
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.37719
PM7_Total_Energy_ev	-4093.736
PM7_Electronic_Energy_ev	-31588.7056
PM7_Dipole_Debye	3.73487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	385.83
PM7_COSMO_Volue_cubic_ang	433.7
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.1795
PM7_Electronigativity_ev	4.1795
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	1.9476218363251199
OPENEYE_Name	isopropyl ~{N}-[2-[4-[[(1~{S},2~{R})-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC2CCCCC2O)OCCNC(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCC[C@H]1O)C
InChI	1/C19H29NO4/c1-14(2)24-19(22)20-11-12-23-17-9-7-15(8-10-17)13-16-5-3-4-6-18(16)21/h7-10,14,16,18,21H,3-6,11-13H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H29NO4/c1-14(2)24-19(22)20-11-12-23-17-9-7-15(8-10-17)13-16-5-3-4-6-18(16)21/h7-10,14,16,18,21H,3-6,11-13H2,1-2H3,(H,20,22)/t16-,18+/m0/s1
AuxInfo	1/1/N:14,15,8,9,10,11,1,2,3,4,17,18,16,19,5,12,6,13,7,20,22,21,23,24/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;;s5s12;;s17;s14s15;s7s17;d7;s13;s6s18;s7s19;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;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;-2.4641,7.0104,0;-4.4641,7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;-3.4641,7.0104,0;-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;-2.4641,7.5104,0;-2.4641,6.5104,0;-1.9641,7.0104,0;-4.4641,6.5104,0;-4.4641,7.5104,0;-4.9641,7.0104,0;.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;-3.4641,7.5104,0;-3.0311,4.2604,0;-2.5132,-1.2075,0;
Duplicates	CHEMBL111280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111280.sdf