CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179484 (95469)

Formula C₁₄H₂₆O

MW 210.36

InChIKey AVHNDAZRNRAYTP-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 -73.72156

PM7_Total_Energy_ev -2366.49915

PM7_Electronic_Energy_ev -15002.40026

PM7_Dipole_Debye 3.14204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.678

PM7_LUMO_Energy_ev 0.608

PM7_COSMO_Area_square_ang 312.43

PM7_COSMO_Volue_cubic_ang 319.12

PM7_Electron_Affinity_ev -0.608

PM7_Ionization_Energy_ev 9.678

PM7_Energy_Gap_ev 10.286

PM7_Global_Hardness_ev 5.143

PM7_Global_Softness_ev 0.19443904335990667

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -1.28575

PM7_Electrophilicity_ev 1.9994385572622984

OPENEYE_Name (~{Z})-tetradec-7-enal

SMILES C(=CCCCCCC)CCCCCC=O

Canonical_SMILES CCCCCC/C=CCCCCCC=O

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3/b8-7-

AuxInfo 1/0/N:4,8,12,14,10,6,2,1,5,9,13,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;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;-3,5.1962,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,6.0622,0;.5,0,0;-.25,-1.299,0;-3.5,5.1962,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;

Duplicates ChEBI179484;ChEBI179486

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	AVHNDAZRNRAYTP-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	-73.72156
PM7_Total_Energy_ev	-2366.49915
PM7_Electronic_Energy_ev	-15002.40026
PM7_Dipole_Debye	3.14204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.678
PM7_LUMO_Energy_ev	0.608
PM7_COSMO_Area_square_ang	312.43
PM7_COSMO_Volue_cubic_ang	319.12
PM7_Electron_Affinity_ev	-0.608
PM7_Ionization_Energy_ev	9.678
PM7_Energy_Gap_ev	10.286
PM7_Global_Hardness_ev	5.143
PM7_Global_Softness_ev	0.19443904335990667
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-1.28575
PM7_Electrophilicity_ev	1.9994385572622984
OPENEYE_Name	(~{Z})-tetradec-7-enal
SMILES	C(=CCCCCCC)CCCCCC=O
Canonical_SMILES	CCCCCC/C=CCCCCCC=O
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,14H,2-6,9-13H2,1H3/b8-7-
AuxInfo	1/0/N:4,8,12,14,10,6,2,1,5,9,13,11,7,3,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10s12;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;-3,5.1962,0;-6.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,6.0622,0;.5,0,0;-.25,-1.299,0;-3.5,5.1962,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.5,-1.366,0;-4.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;
Duplicates	ChEBI179484;ChEBI179486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179484.sdf