CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184577_s0 (99280)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey VXRCLLPWPPTREM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.7221

PSA 40.46

MR 52.0716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.10016

PM7_Total_Energy_ev -2089.38876

PM7_Electronic_Energy_ev -12429.39921

PM7_Dipole_Debye 0.49377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev 0.936

PM7_COSMO_Area_square_ang 230.87

PM7_COSMO_Volue_cubic_ang 254.38

PM7_Electron_Affinity_ev -0.936

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 1.8393006681514477

OPENEYE_Name (~{E},3~{S})-3,7-dimethyloct-5-ene-1,7-diol

SMILES C(=CC(C)(C)O)CC(C)CCO

Canonical_SMILES OCC[C@H](C/C=C/C(O)(C)C)C

InChI 1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3/b7-4+/t9-/m0/s1

AuxInfo 1/0/N:3,4,5,1,6,7,2,8,9,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;;s7;s3s6s7;s2s4s5;s8;s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-.5,-.866,0;-.134,2.2321,0;-.866,-2.2321,0;.866,-1.2321,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-1,1.7321,0;0,-1.7321,0;-2.5,4.3301,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;1.116,-1.6651,0;1.299,-.9821,0;.616,-.799,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-3,4.3301,0;.25,-3.0311,0;

Duplicates ChEBI184577_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	VXRCLLPWPPTREM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.7221
PSA	40.46
MR	52.0716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.10016
PM7_Total_Energy_ev	-2089.38876
PM7_Electronic_Energy_ev	-12429.39921
PM7_Dipole_Debye	0.49377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	0.936
PM7_COSMO_Area_square_ang	230.87
PM7_COSMO_Volue_cubic_ang	254.38
PM7_Electron_Affinity_ev	-0.936
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	1.8393006681514477
OPENEYE_Name	(~{E},3~{S})-3,7-dimethyloct-5-ene-1,7-diol
SMILES	C(=CC(C)(C)O)CC(C)CCO
Canonical_SMILES	OCC[C@H](C/C=C/C(O)(C)C)C
InChI	1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3/b7-4+/t9-/m0/s1
AuxInfo	1/0/N:3,4,5,1,6,7,2,8,9,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;;s7;s3s6s7;s2s4s5;s8;s10;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-.5,-.866,0;-.134,2.2321,0;-.866,-2.2321,0;.866,-1.2321,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-1,1.7321,0;0,-1.7321,0;-2.5,4.3301,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.116,-1.799,0;-.616,-2.6651,0;-1.299,-2.4821,0;1.116,-1.6651,0;1.299,-.9821,0;.616,-.799,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-3,4.3301,0;.25,-3.0311,0;
Duplicates	ChEBI184577_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184577_s0.sdf