CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187092 (101542)

Formula C₁₈H₃₃NO₂

MW 295.46

InChIKey ICBBTPIZRNITQC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 5.6962

PSA 49.33

MR 91.4232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.53749

PM7_Total_Energy_ev -3432.76241

PM7_Electronic_Energy_ev -26935.93287

PM7_Dipole_Debye 3.7214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.603

PM7_COSMO_Area_square_ang 362.28

PM7_COSMO_Volue_cubic_ang 437.82

PM7_Electron_Affinity_ev -0.603

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.143

PM7_Global_Hardness_ev 5.0715

PM7_Global_Softness_ev 0.19718032140392389

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.267875

PM7_Electrophilicity_ev 1.9685982697426796

OPENEYE_Name (9~{Z},12~{Z})-octadeca-9,12-dienehydroxamic acid

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)NO

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)NO

InChI 1/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h6-7,9-10,21H,2-5,8,11-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h6-7,9-10,21H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

AuxInfo 1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,17,14,10,5,19,20,21/F:m/rA:54nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s5;d5;s19;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-5.5,9.5263,0;-4,10.3923,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.0933,0;-6.5,10.3923,0;

Duplicates ChEBI187092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.sdf

Formula	C₁₈H₃₃NO₂
MW	295.46
InChIKey	ICBBTPIZRNITQC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	5.6962
PSA	49.33
MR	91.4232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.53749
PM7_Total_Energy_ev	-3432.76241
PM7_Electronic_Energy_ev	-26935.93287
PM7_Dipole_Debye	3.7214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.603
PM7_COSMO_Area_square_ang	362.28
PM7_COSMO_Volue_cubic_ang	437.82
PM7_Electron_Affinity_ev	-0.603
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.143
PM7_Global_Hardness_ev	5.0715
PM7_Global_Softness_ev	0.19718032140392389
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.267875
PM7_Electrophilicity_ev	1.9685982697426796
OPENEYE_Name	(9~{Z},12~{Z})-octadeca-9,12-dienehydroxamic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)NO
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)NO
InChI	1/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h6-7,9-10,21H,2-5,8,11-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19-21/h6-7,9-10,21H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
AuxInfo	1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,17,14,10,5,19,20,21/F:m/rA:54nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s5;d5;s19;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-5.5,9.5263,0;-4,10.3923,0;-6,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.0933,0;-6.5,10.3923,0;
Duplicates	ChEBI187092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187092.sdf