CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193421 (106762)

Formula C₂₅H₄₀O₂

MW 372.59

InChIKey GIVJKSRWUFQGDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 17

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 7.73

logP 7.5413

PSA 37.3

MR 119.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.11095

PM7_Total_Energy_ev -4202.66843

PM7_Electronic_Energy_ev -36891.44134

PM7_Dipole_Debye 2.21961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 452.26

PM7_COSMO_Volue_cubic_ang 553.25

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.4798662247337537

OPENEYE_Name (~{Z})-1-(3-hydroxyphenyl)nonadec-9-en-2-one

SMILES c1cc(cc(c1)O)CC(=O)CCCCCCC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCCCCCC(=O)Cc1cccc(c1)O

InChI 1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)21-23-18-17-20-25(27)22-23/h10-11,17-18,20,22,27H,2-9,12-16,19,21H2,1H3

InChI_3D 1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)21-23-18-17-20-25(27)22-23/h10-11,17-18,20,22,27H,2-9,12-16,19,21H2,1H3/b11-10-

AuxInfo 1/0/N:10,15,19,23,25,24,21,17,13,8,7,12,16,20,22,18,1,2,14,3,11,4,5,9,6,26,27/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;s5s9;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23s24;d9;s6;s1;s2;s3;s4;s7;s8;s10;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;s23;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5879,-7.505,0;3.4532,-8.0063,0;2.5981,-.505,0;3.4402,-17.0063,0;1.7328,-.0038,0;2.5894,-6.505,0;3.4518,-9.0063,0;2.5966,-1.505,0;3.4416,-16.0063,0;2.5908,-5.505,0;3.4503,-10.0063,0;2.5952,-2.505,0;3.4431,-15.0063,0;2.5923,-4.505,0;3.4489,-11.0063,0;2.5937,-3.505,0;3.4445,-14.0063,0;3.4474,-12.0063,0;3.446,-13.0063,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1546,-7.7544,0;3.8866,-7.7569,0;2.9402,-17.0055,0;3.9402,-17.007,0;3.4395,-17.5063,0;1.4822,-.4364,0;1.9834,.4289,0;3.0894,-6.5057,0;2.0894,-6.5043,0;2.9518,-9.0055,0;3.9518,-9.007,0;2.0966,-1.5043,0;3.0966,-1.5057,0;3.9416,-16.007,0;2.9416,-16.0055,0;3.0908,-5.5057,0;2.0908,-5.5043,0;2.9503,-10.0055,0;3.9503,-10.007,0;2.0952,-2.5043,0;3.0952,-2.5057,0;3.9431,-15.007,0;2.9431,-15.0055,0;3.0923,-4.5057,0;2.0923,-4.5043,0;2.9489,-11.0055,0;3.9489,-11.007,0;2.0937,-3.5043,0;3.0937,-3.5057,0;3.9445,-14.007,0;2.9445,-14.0055,0;2.9474,-12.0055,0;3.9474,-12.007,0;3.946,-13.007,0;2.946,-13.0055,0;-.433,3.2604,0;

Duplicates ChEBI193421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.sdf

Formula	C₂₅H₄₀O₂
MW	372.59
InChIKey	GIVJKSRWUFQGDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	17
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	7.73
logP	7.5413
PSA	37.3
MR	119.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.11095
PM7_Total_Energy_ev	-4202.66843
PM7_Electronic_Energy_ev	-36891.44134
PM7_Dipole_Debye	2.21961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	452.26
PM7_COSMO_Volue_cubic_ang	553.25
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.4798662247337537
OPENEYE_Name	(~{Z})-1-(3-hydroxyphenyl)nonadec-9-en-2-one
SMILES	c1cc(cc(c1)O)CC(=O)CCCCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCC(=O)Cc1cccc(c1)O
InChI	1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)21-23-18-17-20-25(27)22-23/h10-11,17-18,20,22,27H,2-9,12-16,19,21H2,1H3
InChI_3D	1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)21-23-18-17-20-25(27)22-23/h10-11,17-18,20,22,27H,2-9,12-16,19,21H2,1H3/b11-10-
AuxInfo	1/0/N:10,15,19,23,25,24,21,17,13,8,7,12,16,20,22,18,1,2,14,3,11,4,5,9,6,26,27/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;s5s9;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23s24;d9;s6;s1;s2;s3;s4;s7;s8;s10;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;s23;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5879,-7.505,0;3.4532,-8.0063,0;2.5981,-.505,0;3.4402,-17.0063,0;1.7328,-.0038,0;2.5894,-6.505,0;3.4518,-9.0063,0;2.5966,-1.505,0;3.4416,-16.0063,0;2.5908,-5.505,0;3.4503,-10.0063,0;2.5952,-2.505,0;3.4431,-15.0063,0;2.5923,-4.505,0;3.4489,-11.0063,0;2.5937,-3.505,0;3.4445,-14.0063,0;3.4474,-12.0063,0;3.446,-13.0063,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1546,-7.7544,0;3.8866,-7.7569,0;2.9402,-17.0055,0;3.9402,-17.007,0;3.4395,-17.5063,0;1.4822,-.4364,0;1.9834,.4289,0;3.0894,-6.5057,0;2.0894,-6.5043,0;2.9518,-9.0055,0;3.9518,-9.007,0;2.0966,-1.5043,0;3.0966,-1.5057,0;3.9416,-16.007,0;2.9416,-16.0055,0;3.0908,-5.5057,0;2.0908,-5.5043,0;2.9503,-10.0055,0;3.9503,-10.007,0;2.0952,-2.5043,0;3.0952,-2.5057,0;3.9431,-15.007,0;2.9431,-15.0055,0;3.0923,-4.5057,0;2.0923,-4.5043,0;2.9489,-11.0055,0;3.9489,-11.007,0;2.0937,-3.5043,0;3.0937,-3.5057,0;3.9445,-14.007,0;2.9445,-14.0055,0;2.9474,-12.0055,0;3.9474,-12.007,0;3.946,-13.007,0;2.946,-13.0055,0;-.433,3.2604,0;
Duplicates	ChEBI193421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193421.sdf