CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185068_t1 (99735)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey QUTKIRSTVLNNOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

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 8.13

logP 7.2788

PSA 37.3

MR 104.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.48992

PM7_Total_Energy_ev -3712.05948

PM7_Electronic_Energy_ev -27439.10703

PM7_Dipole_Debye 5.98202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 459

PM7_COSMO_Volue_cubic_ang 477.88

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 2.4120453144266336

OPENEYE_Name (~{Z})-6-hydroxyhenicos-5-en-4-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCCC)O)CCC

Canonical_SMILES CCCCCCCCCCCCCCC/C(=C/C(=O)CCC)/O

InChI 1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h19,23H,3-18H2,1-2H3

InChI_3D 1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h19,23H,3-18H2,1-2H3/b21-19-

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,21,20,18,16,14,12,10,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;s2;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;s23;/rC:;-1.5,-.866,0;-1.5,2.5981,0;-9,-13.8564,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-8.5,-12.9904,0;-2.5,-2.5981,0;-8,-12.1244,0;-3,-3.4641,0;-7.5,-11.2583,0;-3.5,-4.3301,0;-7,-10.3923,0;-4,-5.1962,0;-6.5,-9.5263,0;-4.5,-6.0622,0;-6,-8.6603,0;-5,-6.9282,0;-5.5,-7.7942,0;1,0,0;-2,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-9.25,-14.2894,0;-.25,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-8.933,-12.7404,0;-8.067,-13.2404,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-8.433,-11.8744,0;-7.567,-12.3744,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-7.933,-11.0083,0;-7.067,-11.5083,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-2.5,0,0;

Duplicates ChEBI185068_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	QUTKIRSTVLNNOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
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	8.13
logP	7.2788
PSA	37.3
MR	104.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.48992
PM7_Total_Energy_ev	-3712.05948
PM7_Electronic_Energy_ev	-27439.10703
PM7_Dipole_Debye	5.98202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	459
PM7_COSMO_Volue_cubic_ang	477.88
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	2.4120453144266336
OPENEYE_Name	(~{Z})-6-hydroxyhenicos-5-en-4-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCCC)O)CCC
Canonical_SMILES	CCCCCCCCCCCCCCC/C(=C/C(=O)CCC)/O
InChI	1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h19,23H,3-18H2,1-2H3
InChI_3D	1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h19,23H,3-18H2,1-2H3/b21-19-
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,21,20,18,16,14,12,10,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d1;s2;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;s23;/rC:;-1.5,-.866,0;-1.5,2.5981,0;-9,-13.8564,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-8.5,-12.9904,0;-2.5,-2.5981,0;-8,-12.1244,0;-3,-3.4641,0;-7.5,-11.2583,0;-3.5,-4.3301,0;-7,-10.3923,0;-4,-5.1962,0;-6.5,-9.5263,0;-4.5,-6.0622,0;-6,-8.6603,0;-5,-6.9282,0;-5.5,-7.7942,0;1,0,0;-2,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-8.567,-14.1064,0;-9.433,-13.6064,0;-9.25,-14.2894,0;-.25,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-8.933,-12.7404,0;-8.067,-13.2404,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-8.433,-11.8744,0;-7.567,-12.3744,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-7.933,-11.0083,0;-7.067,-11.5083,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-7.433,-10.1423,0;-6.567,-10.6423,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-6.933,-9.2763,0;-6.067,-9.7763,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-2.5,0,0;
Duplicates	ChEBI185068_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t1.sdf