CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI299 (121)

Formula C₁₀H₁₈O

MW 154.25

InChIKey NEHNMFOYXAPHSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9579

PSA 17.07

MR 49.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.21168

PM7_Total_Energy_ev -1766.80661

PM7_Electronic_Energy_ev -10262.84796

PM7_Dipole_Debye 2.86423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev 0.707

PM7_COSMO_Area_square_ang 216.11

PM7_COSMO_Volue_cubic_ang 233.19

PM7_Electron_Affinity_ev -0.707

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 1.7957185938615274

OPENEYE_Name (3~{R})-3,7-dimethyloct-6-enal

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

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

InChI 1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3

InChI_3D 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:4,5,6,7,1,9,8,2,3,10,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;;s1;s2;s7;s6s8s9;d2;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.634,3.0981,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,4.3301,0;.5,0,0;-2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;

Duplicates ChEBI299;ChEBI368;ChEBI47856_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.sdf

Formula	C₁₀H₁₈O
MW	154.25
InChIKey	NEHNMFOYXAPHSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9579
PSA	17.07
MR	49.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.21168
PM7_Total_Energy_ev	-1766.80661
PM7_Electronic_Energy_ev	-10262.84796
PM7_Dipole_Debye	2.86423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	0.707
PM7_COSMO_Area_square_ang	216.11
PM7_COSMO_Volue_cubic_ang	233.19
PM7_Electron_Affinity_ev	-0.707
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	1.7957185938615274
OPENEYE_Name	(3~{R})-3,7-dimethyloct-6-enal
SMILES	C(=C(C)C)CCC(C)CC=O
Canonical_SMILES	O=CC[C@@H](CCC=C(C)C)C
InChI	1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
InChI_3D	1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:4,5,6,7,1,9,8,2,3,10,11/E:(1,2)/rA:29cCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s3;;s1;s2;s7;s6s8s9;d2;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.634,3.0981,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,4.3301,0;.5,0,0;-2.25,4.7631,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;
Duplicates	ChEBI299;ChEBI368;ChEBI47856_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI299.sdf