CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16619 (5773)

Formula C₁₅H₂₆O

MW 222.37

InChIKey CRDAMVZIKSXKFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

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 2.31

logP 4.3979

PSA 20.23

MR 73.9588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.02917

PM7_Total_Energy_ev -2488.73595

PM7_Electronic_Energy_ev -16978.3281

PM7_Dipole_Debye 2.56198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev 1.033

PM7_COSMO_Area_square_ang 304.57

PM7_COSMO_Volue_cubic_ang 341.88

PM7_Electron_Affinity_ev -1.033

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 10.116

PM7_Global_Hardness_ev 5.058

PM7_Global_Softness_ev 0.19770660340055357

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -1.2645

PM7_Electrophilicity_ev 1.6014852708580467

OPENEYE_Name (2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

SMILES C(=C(C)C)CCC(=CCCC(=CCO)C)C

Canonical_SMILES OC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3

InChI_3D 1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

AuxInfo 1/0/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16/E:(1,2)/rA:42nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-1.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.25,5.6292,0;

Duplicates ChEBI16619;ChEBI16774;ChEBI26199;ChEBI28600;ChEBI35966;ChEBI42680

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.sdf

Formula	C₁₅H₂₆O
MW	222.37
InChIKey	CRDAMVZIKSXKFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
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	2.31
logP	4.3979
PSA	20.23
MR	73.9588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.02917
PM7_Total_Energy_ev	-2488.73595
PM7_Electronic_Energy_ev	-16978.3281
PM7_Dipole_Debye	2.56198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	1.033
PM7_COSMO_Area_square_ang	304.57
PM7_COSMO_Volue_cubic_ang	341.88
PM7_Electron_Affinity_ev	-1.033
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	10.116
PM7_Global_Hardness_ev	5.058
PM7_Global_Softness_ev	0.19770660340055357
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-1.2645
PM7_Electrophilicity_ev	1.6014852708580467
OPENEYE_Name	(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCO)C)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
InChI_3D	1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
AuxInfo	1/0/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16/E:(1,2)/rA:42nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;s13;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-1.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.25,5.6292,0;
Duplicates	ChEBI16619;ChEBI16774;ChEBI26199;ChEBI28600;ChEBI35966;ChEBI42680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16619.sdf