CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188057_s0 (102423)

Formula C₁₇H₃₀O

MW 250.42

InChIKey RXBWBMXVYZIXDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

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 3.86

logP 5.3205

PSA 17.07

MR 83.085

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.24807

PM7_Total_Energy_ev -2788.84072

PM7_Electronic_Energy_ev -21002.28935

PM7_Dipole_Debye 3.38925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev 0.716

PM7_COSMO_Area_square_ang 328.39

PM7_COSMO_Volue_cubic_ang 385.74

PM7_Electron_Affinity_ev -0.716

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 1.795609778410246

OPENEYE_Name (3~{S},4~{R},6~{E},10~{Z})-3,4,7,11-tetramethyltrideca-6,10-dienal

SMILES C(=C(C)CC)CCC(=CCC(C)C(C)CC=O)C

Canonical_SMILES O=CC[C@@H]([C@@H](C/C=C(/CC/C=C(CC)/C)C)C)C

InChI 1/C17H30O/c1-6-14(2)8-7-9-15(3)10-11-16(4)17(5)12-13-18/h8,10,13,16-17H,6-7,9,11-12H2,1-5H3

InChI_3D 1S/C17H30O/c1-6-14(2)8-7-9-15(3)10-11-16(4)17(5)12-13-18/h8,10,13,16-17H,6-7,9,11-12H2,1-5H3/b14-8-,15-10+/t16-,17+/m1/s1

AuxInfo 1/0/N:8,6,7,9,10,14,11,1,15,2,12,13,3,4,5,16,17,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;s4;s5;;;;s1;s2;s3;s4s8;s5s11;s9s12;s10s13s16;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-1,3.4641,0;4,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-1.5,-.866,0;-2.5,2.5981,0;.5,-2.5981,0;1,4.4641,0;2,2.4641,0;-.5,.866,0;0,3.4641,0;3,3.4641,0;0,-1.7321,0;-1,1.7321,0;1,3.4641,0;2,3.4641,0;4.5,4.3301,0;.5,0,0;-1.25,3.8971,0;4.25,3.0311,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;1.5,4.4641,0;.5,4.4641,0;1,4.9641,0;1.5,2.4641,0;2.5,2.4641,0;2,1.9641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;3,3.9641,0;3,2.9641,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;2,3.9641,0;

Duplicates ChEBI188057_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.sdf

Formula	C₁₇H₃₀O
MW	250.42
InChIKey	RXBWBMXVYZIXDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
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	3.86
logP	5.3205
PSA	17.07
MR	83.085
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.24807
PM7_Total_Energy_ev	-2788.84072
PM7_Electronic_Energy_ev	-21002.28935
PM7_Dipole_Debye	3.38925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	0.716
PM7_COSMO_Area_square_ang	328.39
PM7_COSMO_Volue_cubic_ang	385.74
PM7_Electron_Affinity_ev	-0.716
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	1.795609778410246
OPENEYE_Name	(3~{S},4~{R},6~{E},10~{Z})-3,4,7,11-tetramethyltrideca-6,10-dienal
SMILES	C(=C(C)CC)CCC(=CCC(C)C(C)CC=O)C
Canonical_SMILES	O=CC[C@@H]([C@@H](C/C=C(/CC/C=C(CC)/C)C)C)C
InChI	1/C17H30O/c1-6-14(2)8-7-9-15(3)10-11-16(4)17(5)12-13-18/h8,10,13,16-17H,6-7,9,11-12H2,1-5H3
InChI_3D	1S/C17H30O/c1-6-14(2)8-7-9-15(3)10-11-16(4)17(5)12-13-18/h8,10,13,16-17H,6-7,9,11-12H2,1-5H3/b14-8-,15-10+/t16-,17+/m1/s1
AuxInfo	1/0/N:8,6,7,9,10,14,11,1,15,2,12,13,3,4,5,16,17,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;s4;s5;;;;s1;s2;s3;s4s8;s5s11;s9s12;s10s13s16;d3;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-1,3.4641,0;4,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-1.5,-.866,0;-2.5,2.5981,0;.5,-2.5981,0;1,4.4641,0;2,2.4641,0;-.5,.866,0;0,3.4641,0;3,3.4641,0;0,-1.7321,0;-1,1.7321,0;1,3.4641,0;2,3.4641,0;4.5,4.3301,0;.5,0,0;-1.25,3.8971,0;4.25,3.0311,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;1.5,4.4641,0;.5,4.4641,0;1,4.9641,0;1.5,2.4641,0;2.5,2.4641,0;2,1.9641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;3,3.9641,0;3,2.9641,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;2,3.9641,0;
Duplicates	ChEBI188057_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188057_s0.sdf