CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194207_s0_p7 (107490)

Formula C₁₁H₂₆NO

MW 188.33

InChIKey DVFGEIYOLIFSRX-MBRFQPIMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 1.8514

PSA 36.87

MR 60.0411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.2414

PM7_Total_Energy_ev -2177.57059

PM7_Electronic_Energy_ev -14108.20668

PM7_Dipole_Debye 26.65145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.737

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 273.97

PM7_COSMO_Volue_cubic_ang 282.77

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 12.737

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -8.415

PM7_Electronigativity_ev 8.415

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 8.192066751503933

OPENEYE_Name 3-[(2~{R})-2-ethylhexoxy]propylammonium

SMILES CCCCC(CC)COCCC[NH3+]

Canonical_SMILES CCCC[C@H](COCCC[NH3+])CC

InChI 1/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3/p+1/fC11H26NO/h12H/q+1

InChI_3D 1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13/F:m/rA:39cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s7;s7;;s4s6s10;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-2,4,0;0,1,0;-2,3,0;0,2,0;-1,2,0;-6,2,0;-7,2,0;-5,2,0;-3,2,0;-2,2,0;-8,2,0;-4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,4,0;-1.5,4,0;-2,4.5,0;-.5,1,0;.5,1,0;-1.5,3,0;-2.5,3,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-6,2.5,0;-6,1.5,0;-7,1.5,0;-7,2.5,0;-5,2.5,0;-5,1.5,0;-3,1.5,0;-3,2.5,0;-2,1.5,0;-8,1.5,0;-8,2.5,0;-8.5,2,0;

Duplicates ChEBI194207_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.sdf

Formula	C₁₁H₂₆NO
MW	188.33
InChIKey	DVFGEIYOLIFSRX-MBRFQPIMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	1.8514
PSA	36.87
MR	60.0411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.2414
PM7_Total_Energy_ev	-2177.57059
PM7_Electronic_Energy_ev	-14108.20668
PM7_Dipole_Debye	26.65145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.737
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	273.97
PM7_COSMO_Volue_cubic_ang	282.77
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	12.737
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-8.415
PM7_Electronigativity_ev	8.415
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	8.192066751503933
OPENEYE_Name	3-[(2~{R})-2-ethylhexoxy]propylammonium
SMILES	CCCCC(CC)COCCC[NH3+]
Canonical_SMILES	CCCC[C@H](COCCC[NH3+])CC
InChI	1/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3/p+1/fC11H26NO/h12H/q+1
InChI_3D	1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13/F:m/rA:39cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;;s7;s7;;s4s6s10;s8;s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-2,4,0;0,1,0;-2,3,0;0,2,0;-1,2,0;-6,2,0;-7,2,0;-5,2,0;-3,2,0;-2,2,0;-8,2,0;-4,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2.5,4,0;-1.5,4,0;-2,4.5,0;-.5,1,0;.5,1,0;-1.5,3,0;-2.5,3,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-6,2.5,0;-6,1.5,0;-7,1.5,0;-7,2.5,0;-5,2.5,0;-5,1.5,0;-3,1.5,0;-3,2.5,0;-2,1.5,0;-8,1.5,0;-8,2.5,0;-8.5,2,0;
Duplicates	ChEBI194207_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194207_s0_p7.sdf