CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13574_s0_p0 (11334)

Formula C₈H₁₉NO

MW 145.24

InChIKey LREQLEBVOXIEOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.9751

PSA 46.25

MR 44.4772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.74232

PM7_Total_Energy_ev -1721.75452

PM7_Electronic_Energy_ev -9765.01841

PM7_Dipole_Debye 1.85325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev 3.03

PM7_COSMO_Area_square_ang 210.84

PM7_COSMO_Volue_cubic_ang 218.76

PM7_Electron_Affinity_ev -3.03

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 12.638

PM7_Global_Hardness_ev 6.319

PM7_Global_Softness_ev 0.1582528881152081

PM7_Chemical_Potential_ev -3.289

PM7_Electronigativity_ev 3.289

PM7_Back_Donation_Energy_ev -1.57975

PM7_Electrophilicity_ev 0.855951970248457

OPENEYE_Name (6~{S})-6-amino-2-methyl-heptan-2-ol

SMILES CC(CCCC(C)(C)O)N

Canonical_SMILES C[C@@H](CCCC(O)(C)C)N

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/rA:29cCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;-1.25,1.433,0;-1.25,.567,0;1.25,5.433,0;

Duplicates DB13574_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.sdf

Formula	C₈H₁₉NO
MW	145.24
InChIKey	LREQLEBVOXIEOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.9751
PSA	46.25
MR	44.4772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.74232
PM7_Total_Energy_ev	-1721.75452
PM7_Electronic_Energy_ev	-9765.01841
PM7_Dipole_Debye	1.85325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	3.03
PM7_COSMO_Area_square_ang	210.84
PM7_COSMO_Volue_cubic_ang	218.76
PM7_Electron_Affinity_ev	-3.03
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	12.638
PM7_Global_Hardness_ev	6.319
PM7_Global_Softness_ev	0.1582528881152081
PM7_Chemical_Potential_ev	-3.289
PM7_Electronigativity_ev	3.289
PM7_Back_Donation_Energy_ev	-1.57975
PM7_Electrophilicity_ev	0.855951970248457
OPENEYE_Name	(6~{S})-6-amino-2-methyl-heptan-2-ol
SMILES	CC(CCCC(C)(C)O)N
Canonical_SMILES	C[C@@H](CCCC(O)(C)C)N
InChI	1/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
InChI_3D	1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/t7-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)/rA:29cCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;-1.25,1.433,0;-1.25,.567,0;1.25,5.433,0;
Duplicates	DB13574_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13574_s0_p0.sdf