CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186686 (101187)

Formula C₁₂H₂₄O

MW 184.32

InChIKey IENBWMQKVZLORT-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 -81.03946

PM7_Total_Energy_ev -2093.93392

PM7_Electronic_Energy_ev -13376.36301

PM7_Dipole_Debye 1.90393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 1.16

PM7_COSMO_Area_square_ang 268.73

PM7_COSMO_Volue_cubic_ang 286.76

PM7_Electron_Affinity_ev -1.16

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.794

PM7_Global_Hardness_ev 5.397

PM7_Global_Softness_ev 0.1852881230313137

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.34925

PM7_Electrophilicity_ev 1.6631618491754678

OPENEYE_Name (~{E})-dodec-6-en-1-ol

SMILES C(=CCCCCCO)CCCCC

Canonical_SMILES CCCCC/C=C/CCCCCO

InChI 1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,13H,2-5,8-12H2,1H3

InChI_3D 1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,13H,2-5,8-12H2,1H3/b7-6+

AuxInfo 1/0/N:3,6,9,7,4,1,2,5,8,10,11,12,13/rA:37nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;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;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-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;2.433,-4.9462,0;1.567,-5.4462,0;3,-6.0622,0;

Duplicates ChEBI186686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.sdf

Formula	C₁₂H₂₄O
MW	184.32
InChIKey	IENBWMQKVZLORT-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	-81.03946
PM7_Total_Energy_ev	-2093.93392
PM7_Electronic_Energy_ev	-13376.36301
PM7_Dipole_Debye	1.90393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	1.16
PM7_COSMO_Area_square_ang	268.73
PM7_COSMO_Volue_cubic_ang	286.76
PM7_Electron_Affinity_ev	-1.16
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.794
PM7_Global_Hardness_ev	5.397
PM7_Global_Softness_ev	0.1852881230313137
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.34925
PM7_Electrophilicity_ev	1.6631618491754678
OPENEYE_Name	(~{E})-dodec-6-en-1-ol
SMILES	C(=CCCCCCO)CCCCC
Canonical_SMILES	CCCCC/C=C/CCCCCO
InChI	1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,13H,2-5,8-12H2,1H3
InChI_3D	1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,13H,2-5,8-12H2,1H3/b7-6+
AuxInfo	1/0/N:3,6,9,7,4,1,2,5,8,10,11,12,13/rA:37nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;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;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-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;2.433,-4.9462,0;1.567,-5.4462,0;3,-6.0622,0;
Duplicates	ChEBI186686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186686.sdf