CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187676 (102083)

Formula C₁₄H₂₈O

MW 212.37

InChIKey DQELOVNSWGCVQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 15

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 0

XLogP3 0

XLogP 4.71

logP 4.4558

PSA 20.23

MR 70.0998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.98534

PM7_Total_Energy_ev -2393.8011

PM7_Electronic_Energy_ev -15772.78917

PM7_Dipole_Debye 1.74257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 1.284

PM7_COSMO_Area_square_ang 316.66

PM7_COSMO_Volue_cubic_ang 327.77

PM7_Electron_Affinity_ev -1.284

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -4.1295

PM7_Electronigativity_ev 4.1295

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 1.575022651704073

OPENEYE_Name (~{E})-tetradec-3-en-1-ol

SMILES C(=CCCO)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=C/CCO

InChI 1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3

InChI_3D 1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3/b12-11+

AuxInfo 1/0/N:3,6,8,10,12,13,11,9,7,4,1,2,5,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11s12;s5;s14;s1;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;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.933,-2.3481,0;.067,-2.8481,0;1.5,-3.4641,0;

Duplicates ChEBI187676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.sdf

Formula	C₁₄H₂₈O
MW	212.37
InChIKey	DQELOVNSWGCVQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	15
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	0
XLogP3	0
XLogP	4.71
logP	4.4558
PSA	20.23
MR	70.0998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.98534
PM7_Total_Energy_ev	-2393.8011
PM7_Electronic_Energy_ev	-15772.78917
PM7_Dipole_Debye	1.74257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	1.284
PM7_COSMO_Area_square_ang	316.66
PM7_COSMO_Volue_cubic_ang	327.77
PM7_Electron_Affinity_ev	-1.284
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-4.1295
PM7_Electronigativity_ev	4.1295
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	1.575022651704073
OPENEYE_Name	(~{E})-tetradec-3-en-1-ol
SMILES	C(=CCCO)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/CCO
InChI	1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3
InChI_3D	1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h11-12,15H,2-10,13-14H2,1H3/b12-11+
AuxInfo	1/0/N:3,6,8,10,12,13,11,9,7,4,1,2,5,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11s12;s5;s14;s1;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;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.933,-2.3481,0;.067,-2.8481,0;1.5,-3.4641,0;
Duplicates	ChEBI187676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187676.sdf