CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187635 (102047)

Formula C₁₂H₂₂O

MW 182.31

InChIKey WVTVMLXNKUWGBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

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 3.06

logP 3.4516

PSA 20.23

MR 60.0118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.67851

PM7_Total_Energy_ev -2066.19119

PM7_Electronic_Energy_ev -11948.58538

PM7_Dipole_Debye 1.80614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev 1.086

PM7_COSMO_Area_square_ang 276.99

PM7_COSMO_Volue_cubic_ang 274.84

PM7_Electron_Affinity_ev -1.086

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 10.692

PM7_Global_Hardness_ev 5.346

PM7_Global_Softness_ev 0.18705574261129818

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.3365

PM7_Electrophilicity_ev 1.6973063973063973

OPENEYE_Name (3~{E},6~{E})-dodeca-3,6-dien-1-ol

SMILES C(=CCCCCC)CC=CCCO

Canonical_SMILES CCCCC/C=C/C/C=C/CCO

InChI 1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3

InChI_3D 1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+

AuxInfo 1/0/N:5,9,11,10,7,3,1,6,2,4,8,12,13/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1s2;s3;s4;s5;s7;s9s10;s8;s12;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-1.5,4.3301,0;-2,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.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 ChEBI187635

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.sdf

Formula	C₁₂H₂₂O
MW	182.31
InChIKey	WVTVMLXNKUWGBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
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	3.06
logP	3.4516
PSA	20.23
MR	60.0118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.67851
PM7_Total_Energy_ev	-2066.19119
PM7_Electronic_Energy_ev	-11948.58538
PM7_Dipole_Debye	1.80614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	1.086
PM7_COSMO_Area_square_ang	276.99
PM7_COSMO_Volue_cubic_ang	274.84
PM7_Electron_Affinity_ev	-1.086
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	10.692
PM7_Global_Hardness_ev	5.346
PM7_Global_Softness_ev	0.18705574261129818
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.3365
PM7_Electrophilicity_ev	1.6973063973063973
OPENEYE_Name	(3~{E},6~{E})-dodeca-3,6-dien-1-ol
SMILES	C(=CCCCCC)CC=CCCO
Canonical_SMILES	CCCCC/C=C/C/C=C/CCO
InChI	1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3
InChI_3D	1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+
AuxInfo	1/0/N:5,9,11,10,7,3,1,6,2,4,8,12,13/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1s2;s3;s4;s5;s7;s9s10;s8;s12;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-1.5,4.3301,0;-2,5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.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	ChEBI187635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187635.sdf