CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04147_t0 (4448)

Formula C₁₄H₃₁NO

MW 229.41

InChIKey SYELZBGXAIXKHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 4.4

logP 4.3729

PSA 20.23

MR 72.5159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.5023

PM7_Total_Energy_ev -2618.91892

PM7_Electronic_Energy_ev -17680.62876

PM7_Dipole_Debye 5.53877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 1.336

PM7_COSMO_Area_square_ang 336.22

PM7_COSMO_Volue_cubic_ang 349.64

PM7_Electron_Affinity_ev -1.336

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 9.839

PM7_Global_Hardness_ev 4.9195

PM7_Global_Softness_ev 0.20327269031405631

PM7_Chemical_Potential_ev -3.5835

PM7_Electronigativity_ev 3.5835

PM7_Back_Donation_Energy_ev -1.229875

PM7_Electrophilicity_ev 1.305160305925399

OPENEYE_Name ~{N},~{N}-dimethyldodecan-1-amine oxide

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

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

InChI 1/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

InChI_3D 1S/C14H32NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h16H,4-14H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)/CRV:15+1,16-1/rA:47nCCCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s3s14;s15;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;/rC:;7,4,0;8,5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;4,5,0;5,5,0;6,5,0;7,5,0;7,6,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,4,0;7.5,4,0;7,3.5,0;8,4.5,0;8,5.5,0;8.5,5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;4,4.5,0;4,5.5,0;5,4.5,0;5,5.5,0;6,4.5,0;6,5.5,0;

Duplicates DB04147_t0;DB04147_t1;DB05398_m2_t0;DB05398_m2_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.sdf

Formula	C₁₄H₃₁NO
MW	229.41
InChIKey	SYELZBGXAIXKHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	4.4
logP	4.3729
PSA	20.23
MR	72.5159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.5023
PM7_Total_Energy_ev	-2618.91892
PM7_Electronic_Energy_ev	-17680.62876
PM7_Dipole_Debye	5.53877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	1.336
PM7_COSMO_Area_square_ang	336.22
PM7_COSMO_Volue_cubic_ang	349.64
PM7_Electron_Affinity_ev	-1.336
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	9.839
PM7_Global_Hardness_ev	4.9195
PM7_Global_Softness_ev	0.20327269031405631
PM7_Chemical_Potential_ev	-3.5835
PM7_Electronigativity_ev	3.5835
PM7_Back_Donation_Energy_ev	-1.229875
PM7_Electrophilicity_ev	1.305160305925399
OPENEYE_Name	~{N},~{N}-dimethyldodecan-1-amine oxide
SMILES	CCCCCCCCCCCC[N+](C)(C)[O-]
Canonical_SMILES	CCCCCCCCCCCC[N+](O)(C)C
InChI	1/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
InChI_3D	1S/C14H32NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h16H,4-14H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(2,3)/CRV:15+1,16-1/rA:47nCCCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s3s14;s15;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;/rC:;7,4,0;8,5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;4,5,0;5,5,0;6,5,0;7,5,0;7,6,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,4,0;7.5,4,0;7,3.5,0;8,4.5,0;8,5.5,0;8.5,5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;4,4.5,0;4,5.5,0;5,4.5,0;5,5.5,0;6,4.5,0;6,5.5,0;
Duplicates	DB04147_t0;DB04147_t1;DB05398_m2_t0;DB05398_m2_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04147_t0.sdf