CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187719_s0 (102122)

Formula C₁₇H₃₀O

MW 250.42

InChIKey XKXHPEFHBVBMGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.4169

PSA 12.53

MR 81.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.53728

PM7_Total_Energy_ev -2787.63104

PM7_Electronic_Energy_ev -21568.1599

PM7_Dipole_Debye 1.88981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 321.1

PM7_COSMO_Volue_cubic_ang 385.92

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 10.64

PM7_Global_Hardness_ev 5.32

PM7_Global_Softness_ev 0.18796992481203006

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.33

PM7_Electrophilicity_ev 1.8536166353383459

OPENEYE_Name (2~{R},3~{R})-2-heptyl-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxirane

SMILES C(=CCC1C(O1)CCCCCCC)CC=CCC

Canonical_SMILES CCCCCCC[C@H]1O[C@@H]1C/C=CC/C=CCC

InChI 1/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3

InChI_3D 1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-/t16-,17-/m1/s1

AuxInfo 1/0/N:7,8,11,13,4,15,2,17,9,16,1,14,3,12,10,6,5,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4s7;s6;s8;s12;s13;s14;s15s16;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;;1,0,0;-3.0489,-7.3326,0;7.5796,2.3894,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;.5,.8682,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;

Duplicates ChEBI187719_s0;ChEBI188242

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.sdf

Formula	C₁₇H₃₀O
MW	250.42
InChIKey	XKXHPEFHBVBMGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.4169
PSA	12.53
MR	81.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.53728
PM7_Total_Energy_ev	-2787.63104
PM7_Electronic_Energy_ev	-21568.1599
PM7_Dipole_Debye	1.88981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	321.1
PM7_COSMO_Volue_cubic_ang	385.92
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	10.64
PM7_Global_Hardness_ev	5.32
PM7_Global_Softness_ev	0.18796992481203006
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.33
PM7_Electrophilicity_ev	1.8536166353383459
OPENEYE_Name	(2~{R},3~{R})-2-heptyl-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxirane
SMILES	C(=CCC1C(O1)CCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCC[C@H]1O[C@@H]1C/C=CC/C=CCC
InChI	1/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3
InChI_3D	1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-/t16-,17-/m1/s1
AuxInfo	1/0/N:7,8,11,13,4,15,2,17,9,16,1,14,3,12,10,6,5,18/rA:48cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4s7;s6;s8;s12;s13;s14;s15s16;s5s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;;1,0,0;-3.0489,-7.3326,0;7.5796,2.3894,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;6.6396,2.048,0;2.8799,.6827,0;5.6997,1.7067,0;3.8198,1.024,0;4.7598,1.3654,0;.5,.8682,0;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;1.7693,.8113,0;2.1106,-.1286,0;6.8103,1.5781,0;6.469,2.518,0;2.7092,1.1527,0;3.0505,.2127,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;4.9304,.8954,0;4.5891,1.8353,0;
Duplicates	ChEBI187719_s0;ChEBI188242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187719_s0.sdf