CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180022_t1 (95937)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey NVPAXNBIBBTZDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.62

logP 7.6689

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.40884

PM7_Total_Energy_ev -3862.08697

PM7_Electronic_Energy_ev -29436.57758

PM7_Dipole_Debye 1.94278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 473.27

PM7_COSMO_Volue_cubic_ang 503.52

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.966

PM7_Global_Hardness_ev 4.983

PM7_Global_Softness_ev 0.2006823198876179

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.24575

PM7_Electrophilicity_ev 2.3739209311659644

OPENEYE_Name (~{E})-5-hydroxydocos-5-en-7-one

SMILES C(=CC(=O)CCCCCCCCCCCCCCC)(CCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)/C=C(CCCC)/O

InChI 1/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h20,23H,3-19H2,1-2H3

InChI_3D 1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h20,23H,3-19H2,1-2H3/b21-20+

AuxInfo 1/0/N:4,3,9,8,12,10,14,16,18,20,22,21,19,17,15,13,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s2;s3;s4;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;d2;s3;s3;s3;s4;s4;s4;s5;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;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;1.5,.866,0;-2,-3.4641,0;-6,13.8564,0;1,0,0;-.5,-.866,0;1,1.7321,0;-1.5,-2.5981,0;-5.5,12.9904,0;-1,-1.7321,0;.5,2.5981,0;-5,12.1244,0;0,3.4641,0;-4.5,11.2583,0;-.5,4.3301,0;-4,10.3923,0;-1,5.1962,0;-3.5,9.5263,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-.5,.866,0;2.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-6.433,13.6064,0;-5.567,14.1064,0;-6.25,14.2894,0;1.25,-.433,0;-.067,-1.116,0;-.933,-.616,0;.567,1.4821,0;1.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,13.2404,0;-5.933,12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.3481,0;.933,2.8481,0;-4.567,12.3744,0;-5.433,11.8744,0;-.433,3.2141,0;.433,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-.933,4.0801,0;-.067,4.5801,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.433,4.9462,0;-.567,5.4462,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-1,.866,0;

Duplicates ChEBI180022_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	NVPAXNBIBBTZDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.62
logP	7.6689
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.40884
PM7_Total_Energy_ev	-3862.08697
PM7_Electronic_Energy_ev	-29436.57758
PM7_Dipole_Debye	1.94278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	473.27
PM7_COSMO_Volue_cubic_ang	503.52
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.966
PM7_Global_Hardness_ev	4.983
PM7_Global_Softness_ev	0.2006823198876179
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.24575
PM7_Electrophilicity_ev	2.3739209311659644
OPENEYE_Name	(~{E})-5-hydroxydocos-5-en-7-one
SMILES	C(=CC(=O)CCCCCCCCCCCCCCC)(CCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)/C=C(CCCC)/O
InChI	1/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h20,23H,3-19H2,1-2H3
InChI_3D	1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h20,23H,3-19H2,1-2H3/b21-20+
AuxInfo	1/0/N:4,3,9,8,12,10,14,16,18,20,22,21,19,17,15,13,11,6,7,5,1,2,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s2;s3;s4;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;d2;s3;s3;s3;s4;s4;s4;s5;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;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;1.5,.866,0;-2,-3.4641,0;-6,13.8564,0;1,0,0;-.5,-.866,0;1,1.7321,0;-1.5,-2.5981,0;-5.5,12.9904,0;-1,-1.7321,0;.5,2.5981,0;-5,12.1244,0;0,3.4641,0;-4.5,11.2583,0;-.5,4.3301,0;-4,10.3923,0;-1,5.1962,0;-3.5,9.5263,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-.5,.866,0;2.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-6.433,13.6064,0;-5.567,14.1064,0;-6.25,14.2894,0;1.25,-.433,0;-.067,-1.116,0;-.933,-.616,0;.567,1.4821,0;1.433,1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5.067,13.2404,0;-5.933,12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.3481,0;.933,2.8481,0;-4.567,12.3744,0;-5.433,11.8744,0;-.433,3.2141,0;.433,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-.933,4.0801,0;-.067,4.5801,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.433,4.9462,0;-.567,5.4462,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-1,.866,0;
Duplicates	ChEBI180022_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180022_t1.sdf