CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188055_s0 (102422)

Formula C₁₅H₂₈O

MW 224.39

InChIKey OOOOFOPLSIWRAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

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 3.16

logP 4.4778

PSA 20.23

MR 74.4328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.46867

PM7_Total_Energy_ev -2516.33521

PM7_Electronic_Energy_ev -18509.08439

PM7_Dipole_Debye 2.2203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev 1.269

PM7_COSMO_Area_square_ang 290.84

PM7_COSMO_Volue_cubic_ang 350.3

PM7_Electron_Affinity_ev -1.269

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -3.921

PM7_Electronigativity_ev 3.921

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 1.4811407514450867

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

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

Canonical_SMILES OCC[C@@H](CC/C=C(/CCC=C(C)C)C)C

InChI 1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3

InChI_3D 1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+/t15-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,1,11,2,12,13,14,3,4,15,16/E:(1,2)/rA:44cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1;s2;s4s9;s10;;s13;s8s12s13;s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2,4.4641,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,3.4641,0;3,3.4641,0;4,3.4641,0;2,3.4641,0;5,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.5,4.4641,0;1.5,4.4641,0;2,4.9641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;3,3.9641,0;3,2.9641,0;4,2.9641,0;4,3.9641,0;2,2.9641,0;5.25,3.0311,0;

Duplicates ChEBI188055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.sdf

Formula	C₁₅H₂₈O
MW	224.39
InChIKey	OOOOFOPLSIWRAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
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	3.16
logP	4.4778
PSA	20.23
MR	74.4328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.46867
PM7_Total_Energy_ev	-2516.33521
PM7_Electronic_Energy_ev	-18509.08439
PM7_Dipole_Debye	2.2203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	1.269
PM7_COSMO_Area_square_ang	290.84
PM7_COSMO_Volue_cubic_ang	350.3
PM7_Electron_Affinity_ev	-1.269
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-3.921
PM7_Electronigativity_ev	3.921
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	1.4811407514450867
OPENEYE_Name	(3~{R},6~{E})-3,7,11-trimethyldodeca-6,10-dien-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(C)CCO)C
Canonical_SMILES	OCC[C@@H](CC/C=C(/CCC=C(C)C)C)C
InChI	1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3
InChI_3D	1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+/t15-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,1,11,2,12,13,14,3,4,15,16/E:(1,2)/rA:44cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;s1;s2;s4s9;s10;;s13;s8s12s13;s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2,4.4641,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;1,3.4641,0;3,3.4641,0;4,3.4641,0;2,3.4641,0;5,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.5,4.4641,0;1.5,4.4641,0;2,4.9641,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;3,3.9641,0;3,2.9641,0;4,2.9641,0;4,3.9641,0;2,2.9641,0;5.25,3.0311,0;
Duplicates	ChEBI188055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188055_s0.sdf