CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189337_t0 (103581)

Formula C₂₁H₄₅NO

MW 327.59

InChIKey GATZCJINVHTSTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.76

logP 7.1036

PSA 20.23

MR 106.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.21941

PM7_Total_Energy_ev -3668.60704

PM7_Electronic_Energy_ev -29329.72446

PM7_Dipole_Debye 5.27379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev 1.35

PM7_COSMO_Area_square_ang 472.58

PM7_COSMO_Volue_cubic_ang 501.25

PM7_Electron_Affinity_ev -1.35

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -3.5305

PM7_Electronigativity_ev 3.5305

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 1.2769624270054298

OPENEYE_Name ~{N}-decyl-~{N}-methyl-decan-1-amine oxide

SMILES CCCCCCCCCC[N+](C)(CCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCC[N+](CCCCCCCCCC)(O)C

InChI 1/C21H45NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3

InChI_3D 1S/C21H46NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h23H,4-21H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:22+1,23-1/rA:68nCCCCCCCCCCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3s20s21;s22;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;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;16,0,0;8,3,0;0,1,0;16,1,0;0,2,0;16,2,0;1,2,0;15,2,0;2,2,0;14,2,0;3,2,0;13,2,0;4,2,0;12,2,0;5,2,0;11,2,0;6,2,0;10,2,0;7,2,0;9,2,0;8,2,0;8,1,0;.5,0,0;0,-.5,0;-.5,0,0;15.5,0,0;16.5,0,0;16,-.5,0;8.5,3,0;7.5,3,0;8,3.5,0;-.5,1,0;.5,1,0;16.5,1,0;15.5,1,0;-.5,2,0;0,2.5,0;16,2.5,0;16.5,2,0;1,2.5,0;1,1.5,0;15,2.5,0;15,1.5,0;2,2.5,0;2,1.5,0;14,2.5,0;14,1.5,0;3,1.5,0;3,2.5,0;13,2.5,0;13,1.5,0;4,1.5,0;4,2.5,0;12,2.5,0;12,1.5,0;5,1.5,0;5,2.5,0;11,2.5,0;11,1.5,0;6,1.5,0;6,2.5,0;10,2.5,0;10,1.5,0;7,1.5,0;7,2.5,0;9,2.5,0;9,1.5,0;

Duplicates ChEBI189337_t0;ChEBI189337_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.sdf

Formula	C₂₁H₄₅NO
MW	327.59
InChIKey	GATZCJINVHTSTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.76
logP	7.1036
PSA	20.23
MR	106.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.21941
PM7_Total_Energy_ev	-3668.60704
PM7_Electronic_Energy_ev	-29329.72446
PM7_Dipole_Debye	5.27379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	1.35
PM7_COSMO_Area_square_ang	472.58
PM7_COSMO_Volue_cubic_ang	501.25
PM7_Electron_Affinity_ev	-1.35
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-3.5305
PM7_Electronigativity_ev	3.5305
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	1.2769624270054298
OPENEYE_Name	~{N}-decyl-~{N}-methyl-decan-1-amine oxide
SMILES	CCCCCCCCCC[N+](C)(CCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCC[N+](CCCCCCCCCC)(O)C
InChI	1/C21H45NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3
InChI_3D	1S/C21H46NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h23H,4-21H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:22+1,23-1/rA:68nCCCCCCCCCCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s3s20s21;s22;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;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;16,0,0;8,3,0;0,1,0;16,1,0;0,2,0;16,2,0;1,2,0;15,2,0;2,2,0;14,2,0;3,2,0;13,2,0;4,2,0;12,2,0;5,2,0;11,2,0;6,2,0;10,2,0;7,2,0;9,2,0;8,2,0;8,1,0;.5,0,0;0,-.5,0;-.5,0,0;15.5,0,0;16.5,0,0;16,-.5,0;8.5,3,0;7.5,3,0;8,3.5,0;-.5,1,0;.5,1,0;16.5,1,0;15.5,1,0;-.5,2,0;0,2.5,0;16,2.5,0;16.5,2,0;1,2.5,0;1,1.5,0;15,2.5,0;15,1.5,0;2,2.5,0;2,1.5,0;14,2.5,0;14,1.5,0;3,1.5,0;3,2.5,0;13,2.5,0;13,1.5,0;4,1.5,0;4,2.5,0;12,2.5,0;12,1.5,0;5,1.5,0;5,2.5,0;11,2.5,0;11,1.5,0;6,1.5,0;6,2.5,0;10,2.5,0;10,1.5,0;7,1.5,0;7,2.5,0;9,2.5,0;9,1.5,0;
Duplicates	ChEBI189337_t0;ChEBI189337_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189337_t0.sdf