CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108367 (8939)

Formula C₁₄H₂₁NO₄

MW 267.32

InChIKey HQGKVHYCOUVIGO-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

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 2.16

logP 2.72

PSA 64.63

MR 72.1487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.34937

PM7_Total_Energy_ev -3370.65699

PM7_Electronic_Energy_ev -22197.21998

PM7_Dipole_Debye 1.96933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 320.99

PM7_COSMO_Volue_cubic_ang 340.33

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 3.048949115044248

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

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

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

InChI 1/C14H21NO4/c1-9(2)15-13(17)18-7-6-10(3)11-8-12(16)14(4,5)19-11/h6,8-9H,7H2,1-5H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H21NO4/c1-9(2)15-13(17)18-7-6-10(3)11-8-12(16)14(4,5)19-11/h6,8-9H,7H2,1-5H3,(H,15,17)/b10-6+

AuxInfo 1/1/N:11,12,8,9,10,4,13,1,14,5,2,3,6,7,15,16,17,19,18/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2w4;;s3;s5;s7;s7;;;s4;s11s12;s6s14;d3;d6;s2s7;s6s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;-.3065,.9518,0;1.0015,0,0;-1.466,2.2385,0;-1.2577,1.2604,0;-4.1112,2.1863,0;1.3133,.9518,0;-2.0006,.591,0;2.1899,2.4664,0;2.2261,.5435,0;-6.4747,2.5684,0;-5.1359,1.0826,0;-2.4172,2.5471,0;-5.8053,1.8255,0;-5.0624,2.4949,0;1.5883,-.8097,0;-3.9029,1.2082,0;.5008,1.5426,0;-3.3684,2.8557,0;-.2944,-.4041,0;-1.0946,2.5732,0;-2.3353,.9624,0;-1.6658,.2196,0;-2.372,.2563,0;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;-6.8462,2.2336,0;-6.1033,2.9031,0;-6.8094,2.9398,0;-4.7644,1.4173,0;-5.5073,.7479,0;-4.8011,.7112,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-6.1767,1.4908,0;-5.1666,2.984,0;

Duplicates CHEMBL108367

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.sdf

Formula	C₁₄H₂₁NO₄
MW	267.32
InChIKey	HQGKVHYCOUVIGO-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
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	2.16
logP	2.72
PSA	64.63
MR	72.1487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.34937
PM7_Total_Energy_ev	-3370.65699
PM7_Electronic_Energy_ev	-22197.21998
PM7_Dipole_Debye	1.96933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	320.99
PM7_COSMO_Volue_cubic_ang	340.33
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	3.048949115044248
OPENEYE_Name	[(~{E})-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enyl] ~{N}-isopropylcarbamate
SMILES	C1=C(OC(C1=O)(C)C)C(=CCOC(=O)NC(C)C)C
Canonical_SMILES	CC(NC(=O)OC/C=C(/C1=CC(=O)C(O1)(C)C)C)C
InChI	1/C14H21NO4/c1-9(2)15-13(17)18-7-6-10(3)11-8-12(16)14(4,5)19-11/h6,8-9H,7H2,1-5H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H21NO4/c1-9(2)15-13(17)18-7-6-10(3)11-8-12(16)14(4,5)19-11/h6,8-9H,7H2,1-5H3,(H,15,17)/b10-6+
AuxInfo	1/1/N:11,12,8,9,10,4,13,1,14,5,2,3,6,7,15,16,17,19,18/E:(1,2)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2w4;;s3;s5;s7;s7;;;s4;s11s12;s6s14;d3;d6;s2s7;s6s13;s1;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;-.3065,.9518,0;1.0015,0,0;-1.466,2.2385,0;-1.2577,1.2604,0;-4.1112,2.1863,0;1.3133,.9518,0;-2.0006,.591,0;2.1899,2.4664,0;2.2261,.5435,0;-6.4747,2.5684,0;-5.1359,1.0826,0;-2.4172,2.5471,0;-5.8053,1.8255,0;-5.0624,2.4949,0;1.5883,-.8097,0;-3.9029,1.2082,0;.5008,1.5426,0;-3.3684,2.8557,0;-.2944,-.4041,0;-1.0946,2.5732,0;-2.3353,.9624,0;-1.6658,.2196,0;-2.372,.2563,0;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;-6.8462,2.2336,0;-6.1033,2.9031,0;-6.8094,2.9398,0;-4.7644,1.4173,0;-5.5073,.7479,0;-4.8011,.7112,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-6.1767,1.4908,0;-5.1666,2.984,0;
Duplicates	CHEMBL108367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108367.sdf