CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179681_t0 (95636)

Formula C₁₆H₃₀O

MW 238.41

InChIKey FHOAWAVPBZUXQB-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 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 5.9253

PSA 20.23

MR 79.6498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.9707

PM7_Total_Energy_ev -2666.21612

PM7_Electronic_Energy_ev -17688.97357

PM7_Dipole_Debye 1.82154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 355.6

PM7_COSMO_Volue_cubic_ang 363.64

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 1.9690954828314258

OPENEYE_Name (1~{E},3~{E})-hexadeca-1,3-dien-1-ol

SMILES C(=CCCCCCCCCCCCC)C=CO

Canonical_SMILES CCCCCCCCCCCC/C=C/C=C/O

InChI 1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h13-17H,2-12H2,1H3

InChI_3D 1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h13-17H,2-12H2,1H3/b14-13+,16-15+

AuxInfo 1/0/N:5,7,9,11,13,15,16,14,12,10,8,6,3,1,2,4,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s4;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;9.5263,-3.768,0;0,1.7321,0;8.6603,-3.268,0;.866,1.2321,0;7.7942,-2.768,0;1.7321,.7321,0;6.9282,-2.268,0;2.5981,.232,0;6.0622,-1.768,0;3.4641,-.268,0;5.1962,-1.268,0;4.3301,-.768,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;9.7763,-3.3349,0;9.2763,-4.201,0;9.9593,-4.018,0;.25,2.1651,0;-.433,1.9821,0;8.4103,-3.701,0;8.9103,-2.8349,0;1.116,1.6651,0;.616,.799,0;7.5442,-3.201,0;8.0442,-2.3349,0;1.9821,1.1651,0;1.4821,.299,0;6.6782,-2.701,0;7.1782,-1.8349,0;2.8481,.6651,0;2.3481,-.201,0;5.8122,-2.201,0;6.3122,-1.3349,0;3.7141,.1651,0;3.2141,-.701,0;4.9462,-1.701,0;5.4462,-.8349,0;4.5801,-.3349,0;4.0801,-1.201,0;-.25,-3.0311,0;

Duplicates ChEBI179681_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.sdf

Formula	C₁₆H₃₀O
MW	238.41
InChIKey	FHOAWAVPBZUXQB-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	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	5.9253
PSA	20.23
MR	79.6498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.9707
PM7_Total_Energy_ev	-2666.21612
PM7_Electronic_Energy_ev	-17688.97357
PM7_Dipole_Debye	1.82154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	355.6
PM7_COSMO_Volue_cubic_ang	363.64
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	1.9690954828314258
OPENEYE_Name	(1~{E},3~{E})-hexadeca-1,3-dien-1-ol
SMILES	C(=CCCCCCCCCCCCC)C=CO
Canonical_SMILES	CCCCCCCCCCCC/C=C/C=C/O
InChI	1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h13-17H,2-12H2,1H3
InChI_3D	1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h13-17H,2-12H2,1H3/b14-13+,16-15+
AuxInfo	1/0/N:5,7,9,11,13,15,16,14,12,10,8,6,3,1,2,4,17/rA:47nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s4;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;9.5263,-3.768,0;0,1.7321,0;8.6603,-3.268,0;.866,1.2321,0;7.7942,-2.768,0;1.7321,.7321,0;6.9282,-2.268,0;2.5981,.232,0;6.0622,-1.768,0;3.4641,-.268,0;5.1962,-1.268,0;4.3301,-.768,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;9.7763,-3.3349,0;9.2763,-4.201,0;9.9593,-4.018,0;.25,2.1651,0;-.433,1.9821,0;8.4103,-3.701,0;8.9103,-2.8349,0;1.116,1.6651,0;.616,.799,0;7.5442,-3.201,0;8.0442,-2.3349,0;1.9821,1.1651,0;1.4821,.299,0;6.6782,-2.701,0;7.1782,-1.8349,0;2.8481,.6651,0;2.3481,-.201,0;5.8122,-2.201,0;6.3122,-1.3349,0;3.7141,.1651,0;3.2141,-.701,0;4.9462,-1.701,0;5.4462,-.8349,0;4.5801,-.3349,0;4.0801,-1.201,0;-.25,-3.0311,0;
Duplicates	ChEBI179681_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179681_t0.sdf