CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179480 (95467)

Formula C₁₄H₂₆O

MW 210.36

InChIKey ANJAOCICJSRZSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.6624

PSA 17.07

MR 69.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.72919

PM7_Total_Energy_ev -2366.53646

PM7_Electronic_Energy_ev -15214.389

PM7_Dipole_Debye 2.95891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.626

PM7_COSMO_Area_square_ang 312.7

PM7_COSMO_Volue_cubic_ang 320.82

PM7_Electron_Affinity_ev -0.626

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 10.252

PM7_Global_Hardness_ev 5.126

PM7_Global_Softness_ev 0.19508388607101054

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.2815

PM7_Electrophilicity_ev 1.9752243464689816

OPENEYE_Name (~{E})-tetradec-9-enal

SMILES C(=CCCCCCCCC=O)CCCC

Canonical_SMILES CCCC/C=C/CCCCCCCC=O

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+

AuxInfo 1/0/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;.5,0,0;-1,-.866,0;4,-7.7942,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI179480;ChEBI179485

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	ANJAOCICJSRZSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.6624
PSA	17.07
MR	69.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.72919
PM7_Total_Energy_ev	-2366.53646
PM7_Electronic_Energy_ev	-15214.389
PM7_Dipole_Debye	2.95891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.626
PM7_COSMO_Area_square_ang	312.7
PM7_COSMO_Volue_cubic_ang	320.82
PM7_Electron_Affinity_ev	-0.626
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	10.252
PM7_Global_Hardness_ev	5.126
PM7_Global_Softness_ev	0.19508388607101054
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.2815
PM7_Electrophilicity_ev	1.9752243464689816
OPENEYE_Name	(~{E})-tetradec-9-enal
SMILES	C(=CCCCCCCCC=O)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCC=O
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3/b6-5+
AuxInfo	1/0/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;.5,0,0;-1,-.866,0;4,-7.7942,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI179480;ChEBI179485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179480.sdf