CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189266_p7 (103514)

Formula C₂₄H₅₂NO₂

MW 386.68

InChIKey CSWVPVMRPUKBGP-PZXGQZASNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 24

Unbranched_Chain 27

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.24

logP 5.8644

PSA 35.07

MR 123.711

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.37792

PM7_Total_Energy_ev -4422.40323

PM7_Electronic_Energy_ev -42029.74416

PM7_Dipole_Debye 26.12147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.402

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 499.79

PM7_COSMO_Volue_cubic_ang 594.84

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 12.402

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -7.9785

PM7_Electronigativity_ev 7.9785

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 7.195259664292981

OPENEYE_Name bis(2-decoxyethyl)ammonium

SMILES CCCCCCCCCCOCC[NH2+]CCOCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOCC[NH2+]CCOCCCCCCCCCC

InChI 1/C24H51NO2/c1-3-5-7-9-11-13-15-17-21-26-23-19-25-20-24-27-22-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/p+1/fC24H52NO2/h25H/q+1

InChI_3D 1S/C24H51NO2/c1-3-5-7-9-11-13-15-17-21-26-23-19-25-20-24-27-22-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;;s17;s18;s19;s20;s19s20;s21s23;s22s24;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;25,1,0;0,1,0;24,1,0;1,1,0;23,1,0;2,1,0;22,1,0;3,1,0;21,1,0;4,1,0;20,1,0;5,1,0;19,1,0;6,1,0;18,1,0;7,1,0;17,1,0;11,1,0;13,1,0;8,1,0;16,1,0;10,1,0;14,1,0;12,1,0;9,1,0;15,1,0;.5,0,0;0,-.5,0;-.5,0,0;25,1.5,0;25,.5,0;25.5,1,0;0,1.5,0;-.5,1,0;24,.5,0;24,1.5,0;1,1.5,0;1,.5,0;23,.5,0;23,1.5,0;2,1.5,0;2,.5,0;22,.5,0;22,1.5,0;3,1.5,0;3,.5,0;21,.5,0;21,1.5,0;4,1.5,0;4,.5,0;20,.5,0;20,1.5,0;5,1.5,0;5,.5,0;19,.5,0;19,1.5,0;6,1.5,0;6,.5,0;18,.5,0;18,1.5,0;7,1.5,0;7,.5,0;17,.5,0;17,1.5,0;11,1.5,0;11,.5,0;13,.5,0;13,1.5,0;8,1.5,0;8,.5,0;16,.5,0;16,1.5,0;10,.5,0;10,1.5,0;14,1.5,0;14,.5,0;12,1.5,0;12,.5,0;

Duplicates ChEBI189266_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.sdf

Formula	C₂₄H₅₂NO₂
MW	386.68
InChIKey	CSWVPVMRPUKBGP-PZXGQZASNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	24
Unbranched_Chain	27
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.24
logP	5.8644
PSA	35.07
MR	123.711
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.37792
PM7_Total_Energy_ev	-4422.40323
PM7_Electronic_Energy_ev	-42029.74416
PM7_Dipole_Debye	26.12147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.402
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	499.79
PM7_COSMO_Volue_cubic_ang	594.84
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	12.402
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-7.9785
PM7_Electronigativity_ev	7.9785
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	7.195259664292981
OPENEYE_Name	bis(2-decoxyethyl)ammonium
SMILES	CCCCCCCCCCOCC[NH2+]CCOCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOCC[NH2+]CCOCCCCCCCCCC
InChI	1/C24H51NO2/c1-3-5-7-9-11-13-15-17-21-26-23-19-25-20-24-27-22-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/p+1/fC24H52NO2/h25H/q+1
InChI_3D	1S/C24H51NO2/c1-3-5-7-9-11-13-15-17-21-26-23-19-25-20-24-27-22-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;;s17;s18;s19;s20;s19s20;s21s23;s22s24;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;25,1,0;0,1,0;24,1,0;1,1,0;23,1,0;2,1,0;22,1,0;3,1,0;21,1,0;4,1,0;20,1,0;5,1,0;19,1,0;6,1,0;18,1,0;7,1,0;17,1,0;11,1,0;13,1,0;8,1,0;16,1,0;10,1,0;14,1,0;12,1,0;9,1,0;15,1,0;.5,0,0;0,-.5,0;-.5,0,0;25,1.5,0;25,.5,0;25.5,1,0;0,1.5,0;-.5,1,0;24,.5,0;24,1.5,0;1,1.5,0;1,.5,0;23,.5,0;23,1.5,0;2,1.5,0;2,.5,0;22,.5,0;22,1.5,0;3,1.5,0;3,.5,0;21,.5,0;21,1.5,0;4,1.5,0;4,.5,0;20,.5,0;20,1.5,0;5,1.5,0;5,.5,0;19,.5,0;19,1.5,0;6,1.5,0;6,.5,0;18,.5,0;18,1.5,0;7,1.5,0;7,.5,0;17,.5,0;17,1.5,0;11,1.5,0;11,.5,0;13,.5,0;13,1.5,0;8,1.5,0;8,.5,0;16,.5,0;16,1.5,0;10,.5,0;10,1.5,0;14,1.5,0;14,.5,0;12,1.5,0;12,.5,0;
Duplicates	ChEBI189266_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189266_p7.sdf