CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13733_s0 (11517)

Formula C₆H₁₀O

MW 98.14

InChIKey QXLPXWSKPNOQLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 0.7806

PSA 20.23

MR 30.3178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.17718

PM7_Total_Energy_ev -1166.19063

PM7_Electronic_Energy_ev -5132.03418

PM7_Dipole_Debye 2.32916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev 1.404

PM7_COSMO_Area_square_ang 150.6

PM7_COSMO_Volue_cubic_ang 147.21

PM7_Electron_Affinity_ev -1.404

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 11.899

PM7_Global_Hardness_ev 5.9495

PM7_Global_Softness_ev 0.16808135137406505

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.487375

PM7_Electrophilicity_ev 1.7364123245650895

OPENEYE_Name (3~{R})-3-methylpent-1-yn-3-ol

SMILES C#CC(C)(CC)O

Canonical_SMILES C[C@](C#C)(CC)O

InChI 1/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3

InChI_3D 1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1

AuxInfo 1/0/N:1,3,4,2,5,6,7/rA:17cCCCCCCOHHHHHHHHHH/rB:t1;;;s3;s2s4s5;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s7;/rC:;1,0,0;2,-2,0;2,1,0;2,-1,0;2,0,0;3,0,0;-.5,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,-1,0;2.5,-1,0;3.25,.433,0;

Duplicates DB13733_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	QXLPXWSKPNOQLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	0.7806
PSA	20.23
MR	30.3178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.17718
PM7_Total_Energy_ev	-1166.19063
PM7_Electronic_Energy_ev	-5132.03418
PM7_Dipole_Debye	2.32916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	1.404
PM7_COSMO_Area_square_ang	150.6
PM7_COSMO_Volue_cubic_ang	147.21
PM7_Electron_Affinity_ev	-1.404
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	11.899
PM7_Global_Hardness_ev	5.9495
PM7_Global_Softness_ev	0.16808135137406505
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.487375
PM7_Electrophilicity_ev	1.7364123245650895
OPENEYE_Name	(3~{R})-3-methylpent-1-yn-3-ol
SMILES	C#CC(C)(CC)O
Canonical_SMILES	C[C@](C#C)(CC)O
InChI	1/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
InChI_3D	1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1
AuxInfo	1/0/N:1,3,4,2,5,6,7/rA:17cCCCCCCOHHHHHHHHHH/rB:t1;;;s3;s2s4s5;s6;s1;s3;s3;s3;s4;s4;s4;s5;s5;s7;/rC:;1,0,0;2,-2,0;2,1,0;2,-1,0;2,0,0;3,0,0;-.5,0,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,-1,0;2.5,-1,0;3.25,.433,0;
Duplicates	DB13733_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13733_s0.sdf