CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188421 (102748)

Formula C₁₂H₂₄O

MW 184.32

InChIKey OTJWLIMIKGBSSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 13

Chiral_Centers 0

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 3.72

logP 3.6756

PSA 20.23

MR 60.4858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.55771

PM7_Total_Energy_ev -2093.9231

PM7_Electronic_Energy_ev -13334.26279

PM7_Dipole_Debye 1.79028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 1.203

PM7_COSMO_Area_square_ang 270.66

PM7_COSMO_Volue_cubic_ang 285.87

PM7_Electron_Affinity_ev -1.203

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.6302880661294805

OPENEYE_Name (~{E})-dodec-5-en-1-ol

SMILES C(=CCCCCO)CCCCCC

Canonical_SMILES CCCCCC/C=C/CCCCO

InChI 1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3

InChI_3D 1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3/b8-7+

AuxInfo 1/0/N:3,6,9,10,7,4,1,2,5,8,11,12,13/rA:37nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7s9;s8;s11;s12;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;

Duplicates ChEBI188421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.sdf

Formula	C₁₂H₂₄O
MW	184.32
InChIKey	OTJWLIMIKGBSSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	13
Chiral_Centers	0
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	3.72
logP	3.6756
PSA	20.23
MR	60.4858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.55771
PM7_Total_Energy_ev	-2093.9231
PM7_Electronic_Energy_ev	-13334.26279
PM7_Dipole_Debye	1.79028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	1.203
PM7_COSMO_Area_square_ang	270.66
PM7_COSMO_Volue_cubic_ang	285.87
PM7_Electron_Affinity_ev	-1.203
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.6302880661294805
OPENEYE_Name	(~{E})-dodec-5-en-1-ol
SMILES	C(=CCCCCO)CCCCCC
Canonical_SMILES	CCCCCC/C=C/CCCCO
InChI	1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3
InChI_3D	1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-8,13H,2-6,9-12H2,1H3/b8-7+
AuxInfo	1/0/N:3,6,9,10,7,4,1,2,5,8,11,12,13/rA:37nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7s9;s8;s11;s12;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,-5.1962,0;
Duplicates	ChEBI188421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188421.sdf