CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02613_t0 (2892)

Formula C₁₂H₂₇NO

MW 201.35

InChIKey ZRKZFNZPJKEWPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 3.41

logP 3.5927

PSA 20.23

MR 62.9019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.5354

PM7_Total_Energy_ev -2318.9985

PM7_Electronic_Energy_ev -14890.53945

PM7_Dipole_Debye 5.54309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 1.336

PM7_COSMO_Area_square_ang 295.91

PM7_COSMO_Volue_cubic_ang 305.7

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}-dimethyldecan-1-amine oxide

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

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

InChI 1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3

InChI_3D 1S/C12H28NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h14H,4-12H2,1-3H3/q+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)/CRV:13+1,14-1/rA:41nCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s2s3s12;s13;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;/rC:;-8,3,0;-9,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-8,1,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,3,0;-8.5,3,0;-8,3.5,0;-9,2.5,0;-9,1.5,0;-9.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,2.5,0;-3,1.5,0;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;

Duplicates DB02613_t0;DB02613_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.sdf

Formula	C₁₂H₂₇NO
MW	201.35
InChIKey	ZRKZFNZPJKEWPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	3.41
logP	3.5927
PSA	20.23
MR	62.9019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.5354
PM7_Total_Energy_ev	-2318.9985
PM7_Electronic_Energy_ev	-14890.53945
PM7_Dipole_Debye	5.54309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	1.336
PM7_COSMO_Area_square_ang	295.91
PM7_COSMO_Volue_cubic_ang	305.7
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}-dimethyldecan-1-amine oxide
SMILES	CCCCCCCCCC[N+](C)(C)[O-]
Canonical_SMILES	CCCCCCCCCC[N+](O)(C)C
InChI	1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
InChI_3D	1S/C12H28NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h14H,4-12H2,1-3H3/q+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)/CRV:13+1,14-1/rA:41nCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s2s3s12;s13;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;/rC:;-8,3,0;-9,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-4,2,0;-5,2,0;-6,2,0;-7,2,0;-8,2,0;-8,1,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,3,0;-8.5,3,0;-8,3.5,0;-9,2.5,0;-9,1.5,0;-9.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,1.5,0;-1,2.5,0;-2,1.5,0;-2,2.5,0;-3,2.5,0;-3,1.5,0;-4,2.5,0;-4,1.5,0;-5,2.5,0;-5,1.5,0;-6,2.5,0;-6,1.5,0;-7,2.5,0;-7,1.5,0;
Duplicates	DB02613_t0;DB02613_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02613_t0.sdf