CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13574_s0_p7 (11335)

Formula C₈H₂₀NO

MW 146.25

InChIKey LREQLEBVOXIEOM-PSYWTYFYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 0.558

PSA 47.87

MR 45.7349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.16536

PM7_Total_Energy_ev -1728.70424

PM7_Electronic_Energy_ev -10029.38323

PM7_Dipole_Debye 14.54432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.007

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 212.64

PM7_COSMO_Volue_cubic_ang 221.2

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 13.007

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -8.4

PM7_Electronigativity_ev 8.4

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 7.65791187323638

OPENEYE_Name [(1~{S})-5-hydroxy-1,5-dimethyl-hexyl]ammonium

SMILES CC(CCCC(C)(C)O)[NH3+]

Canonical_SMILES C[C@@H](CCCC(O)(C)C)[NH3+]

InChI 1/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/p+1/fC8H20NO/h9H/q+1

InChI_3D 1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s9;/rC:;1,5,0;0,6,0;0,3,0;0,2,0;0,4,0;0,1,0;0,5,0;1,1,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;-.5,6,0;0,6.5,0;.5,6,0;-.5,3,0;.5,3,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.5,1,0;1,1.5,0;1,.5,0;-1.25,5.433,0;1.5,1,0;

Duplicates DB13574_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.sdf

Formula	C₈H₂₀NO
MW	146.25
InChIKey	LREQLEBVOXIEOM-PSYWTYFYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	0.558
PSA	47.87
MR	45.7349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.16536
PM7_Total_Energy_ev	-1728.70424
PM7_Electronic_Energy_ev	-10029.38323
PM7_Dipole_Debye	14.54432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.007
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	212.64
PM7_COSMO_Volue_cubic_ang	221.2
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	13.007
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-8.4
PM7_Electronigativity_ev	8.4
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	7.65791187323638
OPENEYE_Name	[(1~{S})-5-hydroxy-1,5-dimethyl-hexyl]ammonium
SMILES	CC(CCCC(C)(C)O)[NH3+]
Canonical_SMILES	C[C@@H](CCCC(O)(C)C)[NH3+]
InChI	1/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/p+1/fC8H20NO/h9H/q+1
InChI_3D	1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s3s6;s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s9;/rC:;1,5,0;0,6,0;0,3,0;0,2,0;0,4,0;0,1,0;0,5,0;1,1,0;-1,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;-.5,6,0;0,6.5,0;.5,6,0;-.5,3,0;.5,3,0;-.5,2,0;.5,2,0;.5,4,0;-.5,4,0;-.5,1,0;1,1.5,0;1,.5,0;-1.25,5.433,0;1.5,1,0;
Duplicates	DB13574_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p7.sdf