CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178468 (94607)

Formula C₁₂H₂₆O₂

MW 202.34

InChIKey NCRNCSZWOOYBQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 3.746

PSA 18.46

MR 61.968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.55141

PM7_Total_Energy_ev -2416.14874

PM7_Electronic_Energy_ev -15202.70074

PM7_Dipole_Debye 2.48423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev 1.986

PM7_COSMO_Area_square_ang 293.04

PM7_COSMO_Volue_cubic_ang 300.3

PM7_Electron_Affinity_ev -1.986

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 11.964

PM7_Global_Hardness_ev 5.982

PM7_Global_Softness_ev 0.1671681711802073

PM7_Chemical_Potential_ev -3.996

PM7_Electronigativity_ev 3.996

PM7_Back_Donation_Energy_ev -1.4955

PM7_Electrophilicity_ev 1.3346720160481444

OPENEYE_Name 1,1-dimethoxydecane

SMILES CCCCCCCCCC(OC)OC

Canonical_SMILES CCCCCCCCCC(OC)OC

InChI 1/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

InChI_3D 1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(13,14)/rA:40nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s3s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;9,2,0;9,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;9,0,0;9,1,0;9,-1,0;0,-.5,0;0,.5,0;-.5,0,0;8.5,2,0;9.5,2,0;9,2.5,0;9.5,-2,0;8.5,-2,0;9,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,.5,0;7,-.5,0;8,.5,0;8,-.5,0;9.5,0,0;

Duplicates ChEBI178468

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.sdf

Formula	C₁₂H₂₆O₂
MW	202.34
InChIKey	NCRNCSZWOOYBQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	3.746
PSA	18.46
MR	61.968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.55141
PM7_Total_Energy_ev	-2416.14874
PM7_Electronic_Energy_ev	-15202.70074
PM7_Dipole_Debye	2.48423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	1.986
PM7_COSMO_Area_square_ang	293.04
PM7_COSMO_Volue_cubic_ang	300.3
PM7_Electron_Affinity_ev	-1.986
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	11.964
PM7_Global_Hardness_ev	5.982
PM7_Global_Softness_ev	0.1671681711802073
PM7_Chemical_Potential_ev	-3.996
PM7_Electronigativity_ev	3.996
PM7_Back_Donation_Energy_ev	-1.4955
PM7_Electrophilicity_ev	1.3346720160481444
OPENEYE_Name	1,1-dimethoxydecane
SMILES	CCCCCCCCCC(OC)OC
Canonical_SMILES	CCCCCCCCCC(OC)OC
InChI	1/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
InChI_3D	1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(13,14)/rA:40nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s3s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;9,2,0;9,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;9,0,0;9,1,0;9,-1,0;0,-.5,0;0,.5,0;-.5,0,0;8.5,2,0;9.5,2,0;9,2.5,0;9.5,-2,0;8.5,-2,0;9,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;5,-.5,0;5,.5,0;6,-.5,0;6,.5,0;7,.5,0;7,-.5,0;8,.5,0;8,-.5,0;9.5,0,0;
Duplicates	ChEBI178468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178468.sdf