CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179677 (95634)

Formula C₁₆H₃₀O

MW 238.41

InChIKey GKFQVSXEEVMHMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.012

PSA 20.23

MR 79.2398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.97813

PM7_Total_Energy_ev -2666.04271

PM7_Electronic_Energy_ev -17575.81386

PM7_Dipole_Debye 2.0027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 353.63

PM7_COSMO_Volue_cubic_ang 362.03

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 9.197

PM7_Global_Hardness_ev 4.5985

PM7_Global_Softness_ev 0.21746221593998044

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.149625

PM7_Electrophilicity_ev 2.0437708220071764

OPENEYE_Name (11~{Z},13~{Z})-hexadeca-11,13-dien-1-ol

SMILES C(=CCC)C=CCCCCCCCCCCO

Canonical_SMILES OCCCCCCCCCC/C=CC=C/CC

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3/b4-3-,6-5-

AuxInfo 1/0/N:5,6,3,1,2,4,7,8,9,10,11,12,13,14,15,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;-4.5,-9.5263,0;-5,-10.3923,0;-5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.567,-10.6423,0;-5.433,-10.1423,0;-5.25,-11.6913,0;

Duplicates ChEBI179677;ChEBI179679;ChEBI179689;ChEBI179690

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	GKFQVSXEEVMHMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.012
PSA	20.23
MR	79.2398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.97813
PM7_Total_Energy_ev	-2666.04271
PM7_Electronic_Energy_ev	-17575.81386
PM7_Dipole_Debye	2.0027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	353.63
PM7_COSMO_Volue_cubic_ang	362.03
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	9.197
PM7_Global_Hardness_ev	4.5985
PM7_Global_Softness_ev	0.21746221593998044
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.149625
PM7_Electrophilicity_ev	2.0437708220071764
OPENEYE_Name	(11~{Z},13~{Z})-hexadeca-11,13-dien-1-ol
SMILES	C(=CCC)C=CCCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCCC/C=CC=C/CC
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-6,17H,2,7-16H2,1H3/b4-3-,6-5-
AuxInfo	1/0/N:5,6,3,1,2,4,7,8,9,10,11,12,13,14,15,16,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;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;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;-4,-8.6603,0;-4.5,-9.5263,0;-5,-10.3923,0;-5.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.067,-9.7763,0;-4.933,-9.2763,0;-4.567,-10.6423,0;-5.433,-10.1423,0;-5.25,-11.6913,0;
Duplicates	ChEBI179677;ChEBI179679;ChEBI179689;ChEBI179690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179677.sdf