CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111346 (12346)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey KSXLDJPOFWYJDZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

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 2.81

logP 2.9093

PSA 67.79

MR 92.4625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.60683

PM7_Total_Energy_ev -4037.65041

PM7_Electronic_Energy_ev -29700.52044

PM7_Dipole_Debye 2.49801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 385.27

PM7_COSMO_Volue_cubic_ang 417.62

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.0410884444444446

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

SMILES C#CCOC(=O)NCCOc1ccc(cc1)CC2CCCCC2O

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

InChI 1/C19H25NO4/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/h1,7-10,16,18,21H,3-6,11-14H2,(H,20,22)/f/h20H

InChI_3D 1S/C19H25NO4/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/h1,7-10,16,18,21H,3-6,11-14H2,(H,20,22)/t16-,18+/m0/s1

AuxInfo 1/1/N:1,2,10,11,12,13,3,4,5,6,18,16,19,17,7,14,8,15,9,20,22,21,23,24/E:(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;s2;s7s14;;s18;s9s18;d9;s15;s8s19;s9s16;s1;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-3.4641,9.0104,0;-3.4641,8.0104,0;-.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;-3.4641,9.5104,0;-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;-2.9641,7.0104,0;-3.9641,7.0104,0;.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;-3.0311,4.2604,0;-2.5132,-1.2075,0;

Duplicates CHEMBL111346

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	KSXLDJPOFWYJDZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
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	2.81
logP	2.9093
PSA	67.79
MR	92.4625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.60683
PM7_Total_Energy_ev	-4037.65041
PM7_Electronic_Energy_ev	-29700.52044
PM7_Dipole_Debye	2.49801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	385.27
PM7_COSMO_Volue_cubic_ang	417.62
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.0410884444444446
OPENEYE_Name	prop-2-ynyl ~{N}-[2-[4-[[(1~{S},2~{R})-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
SMILES	C#CCOC(=O)NCCOc1ccc(cc1)CC2CCCCC2O
Canonical_SMILES	C#CCOC(=O)NCCOc1ccc(cc1)C[C@@H]1CCCC[C@H]1O
InChI	1/C19H25NO4/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/h1,7-10,16,18,21H,3-6,11-14H2,(H,20,22)/f/h20H
InChI_3D	1S/C19H25NO4/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/h1,7-10,16,18,21H,3-6,11-14H2,(H,20,22)/t16-,18+/m0/s1
AuxInfo	1/1/N:1,2,10,11,12,13,3,4,5,6,18,16,19,17,7,14,8,15,9,20,22,21,23,24/E:(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;s2;s7s14;;s18;s9s18;d9;s15;s8s19;s9s16;s1;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-3.4641,9.0104,0;-3.4641,8.0104,0;-.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;-3.4641,9.5104,0;-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;-2.9641,7.0104,0;-3.9641,7.0104,0;.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;-3.0311,4.2604,0;-2.5132,-1.2075,0;
Duplicates	CHEMBL111346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111346.sdf