CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108418 (8999)

Formula C₁₇H₂₅NO₄

MW 307.39

InChIKey GNJIZDDFHXRYDY-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 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.6443

PSA 64.63

MR 84.4557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.55283

PM7_Total_Energy_ev -3793.40165

PM7_Electronic_Energy_ev -27172.4723

PM7_Dipole_Debye 2.07737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 357.61

PM7_COSMO_Volue_cubic_ang 386.16

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 3.043517382639504

OPENEYE_Name [(~{E})-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enyl] ~{N}-cyclohexylcarbamate

SMILES C1=C(OC(C1=O)(C)C)C(=CCOC(=O)NC2CCCCC2)C

Canonical_SMILES O=C(NC1CCCCC1)OC/C=C(/C1=CC(=O)C(O1)(C)C)C

InChI 1/C17H25NO4/c1-12(14-11-15(19)17(2,3)22-14)9-10-21-16(20)18-13-7-5-4-6-8-13/h9,11,13H,4-8,10H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H25NO4/c1-12(14-11-15(19)17(2,3)22-14)9-10-21-16(20)18-13-7-5-4-6-8-13/h9,11,13H,4-8,10H2,1-3H3,(H,18,20)/b12-9+

AuxInfo 1/1/N:14,15,16,7,8,9,10,11,4,17,1,5,12,2,3,6,13,18,19,20,22,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2w4;;;s7;s7;s8;s9;s10s11;s3;s5;s13;s13;s4;s6s12;d3;d6;s2s13;s6s17;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;-2.0006,.591,0;-1.2577,1.2604,0;-4.1112,2.1863,0;-7.0141,5.4405,0;-7.1538,4.4503,0;-6.0889,5.82,0;-6.3602,3.8333,0;-5.2953,5.203,0;-5.427,4.2065,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;-2.9517,.8996,0;-5.0624,2.4949,0;1.5883,-.8097,0;-3.3684,2.8557,0;.5008,1.5426,0;-3.9029,1.2082,0;-.2944,-.4041,0;-1.8964,.102,0;-7.1197,5.9292,0;-7.5138,5.4223,0;-7.6294,4.6046,0;-7.3879,4.0085,0;-5.7185,6.1558,0;-6.3557,6.2429,0;-6.7317,3.4986,0;-6.0959,3.4089,0;-4.8188,5.0515,0;-5.0625,5.6455,0;-4.9274,4.2262,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-2.7974,1.3752,0;-3.106,.424,0;-5.4339,2.1602,0;

Duplicates CHEMBL108418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.sdf

Formula	C₁₇H₂₅NO₄
MW	307.39
InChIKey	GNJIZDDFHXRYDY-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	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.6443
PSA	64.63
MR	84.4557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.55283
PM7_Total_Energy_ev	-3793.40165
PM7_Electronic_Energy_ev	-27172.4723
PM7_Dipole_Debye	2.07737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	357.61
PM7_COSMO_Volue_cubic_ang	386.16
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	3.043517382639504
OPENEYE_Name	[(~{E})-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enyl] ~{N}-cyclohexylcarbamate
SMILES	C1=C(OC(C1=O)(C)C)C(=CCOC(=O)NC2CCCCC2)C
Canonical_SMILES	O=C(NC1CCCCC1)OC/C=C(/C1=CC(=O)C(O1)(C)C)C
InChI	1/C17H25NO4/c1-12(14-11-15(19)17(2,3)22-14)9-10-21-16(20)18-13-7-5-4-6-8-13/h9,11,13H,4-8,10H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H25NO4/c1-12(14-11-15(19)17(2,3)22-14)9-10-21-16(20)18-13-7-5-4-6-8-13/h9,11,13H,4-8,10H2,1-3H3,(H,18,20)/b12-9+
AuxInfo	1/1/N:14,15,16,7,8,9,10,11,4,17,1,5,12,2,3,6,13,18,19,20,22,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2w4;;;s7;s7;s8;s9;s10s11;s3;s5;s13;s13;s4;s6s12;d3;d6;s2s13;s6s17;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:;-.3065,.9518,0;1.0015,0,0;-2.0006,.591,0;-1.2577,1.2604,0;-4.1112,2.1863,0;-7.0141,5.4405,0;-7.1538,4.4503,0;-6.0889,5.82,0;-6.3602,3.8333,0;-5.2953,5.203,0;-5.427,4.2065,0;1.3133,.9518,0;-1.466,2.2385,0;2.1899,2.4664,0;2.2261,.5435,0;-2.9517,.8996,0;-5.0624,2.4949,0;1.5883,-.8097,0;-3.3684,2.8557,0;.5008,1.5426,0;-3.9029,1.2082,0;-.2944,-.4041,0;-1.8964,.102,0;-7.1197,5.9292,0;-7.5138,5.4223,0;-7.6294,4.6046,0;-7.3879,4.0085,0;-5.7185,6.1558,0;-6.3557,6.2429,0;-6.7317,3.4986,0;-6.0959,3.4089,0;-4.8188,5.0515,0;-5.0625,5.6455,0;-4.9274,4.2262,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-2.7974,1.3752,0;-3.106,.424,0;-5.4339,2.1602,0;
Duplicates	CHEMBL108418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108418.sdf