CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185527_t1 (100152)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey OZVBQSDRLFDULX-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 13

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 -174.34624

PM7_Total_Energy_ev -3712.22291

PM7_Electronic_Energy_ev -32547.37171

PM7_Dipole_Debye 3.23748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 394.59

PM7_COSMO_Volue_cubic_ang 497.12

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.947

PM7_Global_Hardness_ev 4.9735

PM7_Global_Softness_ev 0.20106564793405046

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.243375

PM7_Electrophilicity_ev 2.3916765105056803

OPENEYE_Name (~{Z})-8-hydroxyhenicos-7-en-6-one

SMILES C(=O)(C=C(CCCCCCCCCCCCC)O)CCCCC

Canonical_SMILES CCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O

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

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

AuxInfo 1/0/N:4,3,9,8,13,12,15,17,19,21,20,18,16,14,10,11,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;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:;0,-1.7321,0;-2.5,4.3301,0;13,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-2,3.4641,0;12,-1.732,0;-1,1.7321,0;2,-1.7321,0;-1.5,2.5981,0;11,-1.732,0;3,-1.7321,0;10,-1.732,0;4,-1.7321,0;9,-1.732,0;5,-1.7321,0;8,-1.732,0;6,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;13,-2.232,0;13,-1.232,0;13.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;12,-1.232,0;12,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;11,-1.232,0;11,-2.232,0;3,-2.2321,0;3,-1.2321,0;10,-1.232,0;10,-2.232,0;4,-2.2321,0;4,-1.2321,0;9,-1.232,0;9,-2.232,0;5,-2.2321,0;5,-1.2321,0;8,-1.232,0;8,-2.232,0;6,-2.2321,0;6,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;

Duplicates ChEBI185527_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	OZVBQSDRLFDULX-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	13
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	-174.34624
PM7_Total_Energy_ev	-3712.22291
PM7_Electronic_Energy_ev	-32547.37171
PM7_Dipole_Debye	3.23748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	394.59
PM7_COSMO_Volue_cubic_ang	497.12
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.947
PM7_Global_Hardness_ev	4.9735
PM7_Global_Softness_ev	0.20106564793405046
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.243375
PM7_Electrophilicity_ev	2.3916765105056803
OPENEYE_Name	(~{Z})-8-hydroxyhenicos-7-en-6-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCC)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C(=C/C(=O)CCCCC)/O
InChI	1/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h19,23H,3-18H2,1-2H3
InChI_3D	1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h19,23H,3-18H2,1-2H3/b21-19-
AuxInfo	1/0/N:4,3,9,8,13,12,15,17,19,21,20,18,16,14,10,11,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8s10;s9;s11;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:;0,-1.7321,0;-2.5,4.3301,0;13,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-2,3.4641,0;12,-1.732,0;-1,1.7321,0;2,-1.7321,0;-1.5,2.5981,0;11,-1.732,0;3,-1.7321,0;10,-1.732,0;4,-1.7321,0;9,-1.732,0;5,-1.7321,0;8,-1.732,0;6,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;13,-2.232,0;13,-1.232,0;13.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;12,-1.232,0;12,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;11,-1.232,0;11,-2.232,0;3,-2.2321,0;3,-1.2321,0;10,-1.232,0;10,-2.232,0;4,-2.2321,0;4,-1.2321,0;9,-1.232,0;9,-2.232,0;5,-2.2321,0;5,-1.2321,0;8,-1.232,0;8,-2.232,0;6,-2.2321,0;6,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;
Duplicates	ChEBI185527_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185527_t1.sdf