CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187180_s0 (101622)

Formula C₁₇H₃₂O

MW 252.44

InChIKey LLOCFLMXYHTSSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.36

logP 4.9698

PSA 20.23

MR 84.0468

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.75281

PM7_Total_Energy_ev -2816.09685

PM7_Electronic_Energy_ev -21497.72542

PM7_Dipole_Debye 1.70106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 348.02

PM7_COSMO_Volue_cubic_ang 389.39

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.0152105788423156

OPENEYE_Name (2~{E},4~{E},6~{R},8~{R})-2,6,8,12-tetramethyltrideca-2,4-dien-1-ol

SMILES C(=CC(C)CC(C)CCCC(C)C)C=C(C)CO

Canonical_SMILES OC/C(=C/C=C/[C@@H](C[C@@H](CCCC(C)C)C)C)/C

InChI 1/C17H32O/c1-14(2)8-6-9-15(3)12-16(4)10-7-11-17(5)13-18/h7,10-11,14-16,18H,6,8-9,12-13H2,1-5H3

InChI_3D 1S/C17H32O/c1-14(2)8-6-9-15(3)12-16(4)10-7-11-17(5)13-18/h7,10-11,14-16,18H,6,8-9,12-13H2,1-5H3/b10-7+,17-11+/t15-,16+/m1/s1

AuxInfo 1/0/N:7,8,9,6,5,11,1,12,13,3,2,14,10,16,17,15,4,18/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;;;;s4;;s11;s11;;s3s6s14;s7s8s12;s9s13s14;s10;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-.866,2.2321,0;5.6962,-.4019,0;6.0622,-1.768,0;2.2321,1.5981,0;-.5,-2.5981,0;3.4641,-.268,0;4.3301,-.768,0;2.5981,.232,0;.866,1.2321,0;0,1.7321,0;5.1962,-1.268,0;1.7321,.7321,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;5.2631,-.1519,0;5.9462,.0311,0;6.1292,-.6519,0;6.3122,-1.3349,0;5.8122,-2.201,0;6.4952,-2.018,0;1.799,1.8481,0;2.6651,1.3481,0;2.4821,2.0311,0;-.067,-2.8481,0;-.933,-2.3481,0;3.2141,-.701,0;3.7141,.1651,0;4.5801,-.3349,0;4.0801,-1.201,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;4.9462,-1.701,0;1.4821,.299,0;-.75,-3.8971,0;

Duplicates ChEBI187180_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.sdf

Formula	C₁₇H₃₂O
MW	252.44
InChIKey	LLOCFLMXYHTSSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.36
logP	4.9698
PSA	20.23
MR	84.0468
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.75281
PM7_Total_Energy_ev	-2816.09685
PM7_Electronic_Energy_ev	-21497.72542
PM7_Dipole_Debye	1.70106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	348.02
PM7_COSMO_Volue_cubic_ang	389.39
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.0152105788423156
OPENEYE_Name	(2~{E},4~{E},6~{R},8~{R})-2,6,8,12-tetramethyltrideca-2,4-dien-1-ol
SMILES	C(=CC(C)CC(C)CCCC(C)C)C=C(C)CO
Canonical_SMILES	OC/C(=C/C=C/[C@@H](C[C@@H](CCCC(C)C)C)C)/C
InChI	1/C17H32O/c1-14(2)8-6-9-15(3)12-16(4)10-7-11-17(5)13-18/h7,10-11,14-16,18H,6,8-9,12-13H2,1-5H3
InChI_3D	1S/C17H32O/c1-14(2)8-6-9-15(3)12-16(4)10-7-11-17(5)13-18/h7,10-11,14-16,18H,6,8-9,12-13H2,1-5H3/b10-7+,17-11+/t15-,16+/m1/s1
AuxInfo	1/0/N:7,8,9,6,5,11,1,12,13,3,2,14,10,16,17,15,4,18/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s4;;;;;s4;;s11;s11;;s3s6s14;s7s8s12;s9s13s14;s10;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-.866,2.2321,0;5.6962,-.4019,0;6.0622,-1.768,0;2.2321,1.5981,0;-.5,-2.5981,0;3.4641,-.268,0;4.3301,-.768,0;2.5981,.232,0;.866,1.2321,0;0,1.7321,0;5.1962,-1.268,0;1.7321,.7321,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1.116,1.799,0;-.616,2.6651,0;-1.299,2.4821,0;5.2631,-.1519,0;5.9462,.0311,0;6.1292,-.6519,0;6.3122,-1.3349,0;5.8122,-2.201,0;6.4952,-2.018,0;1.799,1.8481,0;2.6651,1.3481,0;2.4821,2.0311,0;-.067,-2.8481,0;-.933,-2.3481,0;3.2141,-.701,0;3.7141,.1651,0;4.5801,-.3349,0;4.0801,-1.201,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;4.9462,-1.701,0;1.4821,.299,0;-.75,-3.8971,0;
Duplicates	ChEBI187180_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187180_s0.sdf