CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188964_s0 (103242)

Formula C₁₂H₂₄O

MW 184.32

InChIKey QRDZETOZNQTTCN-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 6

Unbranched_Chain 3

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 3.11

logP 3.5299

PSA 20.23

MR 60.5238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.12747

PM7_Total_Energy_ev -2094.34462

PM7_Electronic_Energy_ev -14047.73582

PM7_Dipole_Debye 1.99597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev 1.453

PM7_COSMO_Area_square_ang 252.34

PM7_COSMO_Volue_cubic_ang 284.29

PM7_Electron_Affinity_ev -1.453

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 10.566

PM7_Global_Hardness_ev 5.283

PM7_Global_Softness_ev 0.1892863903085368

PM7_Chemical_Potential_ev -3.83

PM7_Electronigativity_ev 3.83

PM7_Back_Donation_Energy_ev -1.32075

PM7_Electrophilicity_ev 1.388311565398448

OPENEYE_Name (4~{R})-2,4,8-trimethylnon-7-en-2-ol

SMILES C(=C(C)C)CCC(C)CC(C)(C)O

Canonical_SMILES C[C@@H](CC(O)(C)C)CCC=C(C)C

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

InChI_3D 1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3/t11-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,1,9,10,2,11,12,13/E:(1,2)(4,5)/rA:37cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s1;s8;;s5s9s10;s6s7s10;s12;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;1.7321,1,0;2.4641,3.7321,0;3.8301,3.366,0;-.5,.866,0;.366,1.366,0;2.0981,2.366,0;1.2321,1.866,0;2.9641,2.866,0;3.4641,2,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1651,1.25,0;1.9821,.567,0;1.299,.75,0;2.0311,3.4821,0;2.8971,3.9821,0;2.2141,4.1651,0;3.5801,3.799,0;4.0801,2.933,0;4.2631,3.616,0;-.75,1.299,0;-.933,.616,0;.616,.933,0;.116,1.799,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;3.9641,2,0;

Duplicates ChEBI188964_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.sdf

Formula	C₁₂H₂₄O
MW	184.32
InChIKey	QRDZETOZNQTTCN-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	6
Unbranched_Chain	3
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	3.11
logP	3.5299
PSA	20.23
MR	60.5238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.12747
PM7_Total_Energy_ev	-2094.34462
PM7_Electronic_Energy_ev	-14047.73582
PM7_Dipole_Debye	1.99597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	1.453
PM7_COSMO_Area_square_ang	252.34
PM7_COSMO_Volue_cubic_ang	284.29
PM7_Electron_Affinity_ev	-1.453
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	10.566
PM7_Global_Hardness_ev	5.283
PM7_Global_Softness_ev	0.1892863903085368
PM7_Chemical_Potential_ev	-3.83
PM7_Electronigativity_ev	3.83
PM7_Back_Donation_Energy_ev	-1.32075
PM7_Electrophilicity_ev	1.388311565398448
OPENEYE_Name	(4~{R})-2,4,8-trimethylnon-7-en-2-ol
SMILES	C(=C(C)C)CCC(C)CC(C)(C)O
Canonical_SMILES	C[C@@H](CC(O)(C)C)CCC=C(C)C
InChI	1/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3
InChI_3D	1S/C12H24O/c1-10(2)7-6-8-11(3)9-12(4,5)13/h7,11,13H,6,8-9H2,1-5H3/t11-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,1,9,10,2,11,12,13/E:(1,2)(4,5)/rA:37cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;;s1;s8;;s5s9s10;s6s7s10;s12;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;1.7321,1,0;2.4641,3.7321,0;3.8301,3.366,0;-.5,.866,0;.366,1.366,0;2.0981,2.366,0;1.2321,1.866,0;2.9641,2.866,0;3.4641,2,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;2.1651,1.25,0;1.9821,.567,0;1.299,.75,0;2.0311,3.4821,0;2.8971,3.9821,0;2.2141,4.1651,0;3.5801,3.799,0;4.0801,2.933,0;4.2631,3.616,0;-.75,1.299,0;-.933,.616,0;.616,.933,0;.116,1.799,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;3.9641,2,0;
Duplicates	ChEBI188964_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188964_s0.sdf