CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179701_s0 (95647)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey KPKHDMCPQMHIGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.37

logP 6.1978

PSA 37.3

MR 99.6158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.41221

PM7_Total_Energy_ev -3589.59541

PM7_Electronic_Energy_ev -31300.80029

PM7_Dipole_Debye 4.51837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev 0.563

PM7_COSMO_Area_square_ang 381.44

PM7_COSMO_Volue_cubic_ang 484.26

PM7_Electron_Affinity_ev -0.563

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.1544800037202383

OPENEYE_Name (5~{R})-5-hydroxyicosan-7-one

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)C[C@@H](CCCC)O

InChI 1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3

InChI_3D 1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:2,3,6,7,9,10,12,14,16,18,17,15,13,11,8,19,4,5,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;s10;s5s19;d1;s20;s2;s2;s2;s3;s3;s3;s4;s4;s5;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;s22;/rC:;-6.5,-11.2583,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-6,-10.3923,0;-2.5,4.3301,0;-1,-1.7321,0;-5.5,-9.5263,0;-2,3.4641,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.866,1.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;

Duplicates ChEBI179701_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	KPKHDMCPQMHIGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.37
logP	6.1978
PSA	37.3
MR	99.6158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.41221
PM7_Total_Energy_ev	-3589.59541
PM7_Electronic_Energy_ev	-31300.80029
PM7_Dipole_Debye	4.51837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	0.563
PM7_COSMO_Area_square_ang	381.44
PM7_COSMO_Volue_cubic_ang	484.26
PM7_Electron_Affinity_ev	-0.563
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.1544800037202383
OPENEYE_Name	(5~{R})-5-hydroxyicosan-7-one
SMILES	C(=O)(CCCCCCCCCCCCC)CC(CCCC)O
Canonical_SMILES	CCCCCCCCCCCCCC(=O)C[C@@H](CCCC)O
InChI	1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3
InChI_3D	1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:2,3,6,7,9,10,12,14,16,18,17,15,13,11,8,19,4,5,20,1,22,21/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16s17;s10;s5s19;d1;s20;s2;s2;s2;s3;s3;s3;s4;s4;s5;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;s22;/rC:;-6.5,-11.2583,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-6,-10.3923,0;-2.5,4.3301,0;-1,-1.7321,0;-5.5,-9.5263,0;-2,3.4641,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.866,1.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;
Duplicates	ChEBI179701_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179701_s0.sdf