CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188211 (102568)

Formula C₁₂H₂₂O

MW 182.31

InChIKey SSGXHMNJZLXQIW-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 3.47

logP 3.4516

PSA 20.23

MR 60.0118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.48996

PM7_Total_Energy_ev -2066.27101

PM7_Electronic_Energy_ev -11976.90505

PM7_Dipole_Debye 1.79002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 276.19

PM7_COSMO_Volue_cubic_ang 274.28

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.060328541145777

OPENEYE_Name (7~{E},9~{Z})-dodeca-7,9-dien-1-ol

SMILES C(=CCC)C=CCCCCCCO

Canonical_SMILES OCCCCCC/C=C/C=C/CC

InChI 1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3

InChI_3D 1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3/b4-3-,6-5+

AuxInfo 1/0/N:5,6,3,1,2,4,7,8,9,10,11,12,13/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.25,-8.2272,0;

Duplicates ChEBI188211

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.sdf

Formula	C₁₂H₂₂O
MW	182.31
InChIKey	SSGXHMNJZLXQIW-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	3.47
logP	3.4516
PSA	20.23
MR	60.0118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.48996
PM7_Total_Energy_ev	-2066.27101
PM7_Electronic_Energy_ev	-11976.90505
PM7_Dipole_Debye	1.79002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	276.19
PM7_COSMO_Volue_cubic_ang	274.28
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.060328541145777
OPENEYE_Name	(7~{E},9~{Z})-dodeca-7,9-dien-1-ol
SMILES	C(=CCC)C=CCCCCCCO
Canonical_SMILES	OCCCCCC/C=C/C=C/CC
InChI	1/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3
InChI_3D	1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-6,13H,2,7-12H2,1H3/b4-3-,6-5+
AuxInfo	1/0/N:5,6,3,1,2,4,7,8,9,10,11,12,13/rA:35nCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-1.5,-4.3301,0;-2,-5.1962,0;-2.5,-6.0622,0;-3,-6.9282,0;-3.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-3.25,-8.2272,0;
Duplicates	ChEBI188211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188211.sdf