CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183276_s0 (98100)

Formula C₁₁H₂₂O

MW 170.29

InChIKey CTPCMVYYXSEEPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 7

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 3.81

logP 3.2839

PSA 20.23

MR 55.6788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.88139

PM7_Total_Energy_ev -1944.19511

PM7_Electronic_Energy_ev -11395.92171

PM7_Dipole_Debye 2.23756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 259.37

PM7_COSMO_Volue_cubic_ang 258.05

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 10.787

PM7_Global_Hardness_ev 5.3935

PM7_Global_Softness_ev 0.18540836191712246

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.348375

PM7_Electrophilicity_ev 1.9586365300825068

OPENEYE_Name (~{E},4~{S})-undec-2-en-4-ol

SMILES C(=CC(CCCCCCC)O)C

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

InChI 1/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,9,11-12H,3,5-8,10H2,1-2H3

InChI_3D 1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,9,11-12H,3,5-8,10H2,1-2H3/b9-4+/t11-/m1/s1

AuxInfo 1/0/N:4,3,5,1,6,7,8,9,2,10,11,12/rA:34cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s7;s8;s9;s2s10;s11;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.933,-7.5442,0;3.067,-8.0442,0;3.75,-8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI183276_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.sdf

Formula	C₁₁H₂₂O
MW	170.29
InChIKey	CTPCMVYYXSEEPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	7
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	3.81
logP	3.2839
PSA	20.23
MR	55.6788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.88139
PM7_Total_Energy_ev	-1944.19511
PM7_Electronic_Energy_ev	-11395.92171
PM7_Dipole_Debye	2.23756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	259.37
PM7_COSMO_Volue_cubic_ang	258.05
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	10.787
PM7_Global_Hardness_ev	5.3935
PM7_Global_Softness_ev	0.18540836191712246
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.348375
PM7_Electrophilicity_ev	1.9586365300825068
OPENEYE_Name	(~{E},4~{S})-undec-2-en-4-ol
SMILES	C(=CC(CCCCCCC)O)C
Canonical_SMILES	CCCCCCC[C@@H](/C=C/C)O
InChI	1/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,9,11-12H,3,5-8,10H2,1-2H3
InChI_3D	1S/C11H22O/c1-3-5-6-7-8-10-11(12)9-4-2/h4,9,11-12H,3,5-8,10H2,1-2H3/b9-4+/t11-/m1/s1
AuxInfo	1/0/N:4,3,5,1,6,7,8,9,2,10,11,12/rA:34cCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s5;s6;s7;s8;s9;s2s10;s11;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;3.5,-7.7942,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;3.933,-7.5442,0;3.067,-8.0442,0;3.75,-8.2272,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI183276_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183276_s0.sdf