CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02145 (2408)

Formula C₄H₁₀O

MW 74.12

InChIKey LRHPLDYGYMQRHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

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 0.83

logP 0.7788

PSA 20.23

MR 22.5038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.85988

PM7_Total_Energy_ev -921.99663

PM7_Electronic_Energy_ev -3512.10306

PM7_Dipole_Debye 1.90041

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.518

PM7_LUMO_Energy_ev 2.88

PM7_COSMO_Area_square_ang 127.08

PM7_COSMO_Volue_cubic_ang 112.23

PM7_Electron_Affinity_ev -2.88

PM7_Ionization_Energy_ev 10.518

PM7_Energy_Gap_ev 13.398

PM7_Global_Hardness_ev 6.699

PM7_Global_Softness_ev 0.14927601134497687

PM7_Chemical_Potential_ev -3.819

PM7_Electronigativity_ev 3.819

PM7_Back_Donation_Energy_ev -1.67475

PM7_Electrophilicity_ev 1.088577474249888

OPENEYE_Name butan-1-ol

SMILES CCCCO

Canonical_SMILES CCCCO

InChI 1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

InChI_3D 1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:15nCCCCOHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;

Duplicates DB02145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.sdf

Formula	C₄H₁₀O
MW	74.12
InChIKey	LRHPLDYGYMQRHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
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	0.83
logP	0.7788
PSA	20.23
MR	22.5038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.85988
PM7_Total_Energy_ev	-921.99663
PM7_Electronic_Energy_ev	-3512.10306
PM7_Dipole_Debye	1.90041
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.518
PM7_LUMO_Energy_ev	2.88
PM7_COSMO_Area_square_ang	127.08
PM7_COSMO_Volue_cubic_ang	112.23
PM7_Electron_Affinity_ev	-2.88
PM7_Ionization_Energy_ev	10.518
PM7_Energy_Gap_ev	13.398
PM7_Global_Hardness_ev	6.699
PM7_Global_Softness_ev	0.14927601134497687
PM7_Chemical_Potential_ev	-3.819
PM7_Electronigativity_ev	3.819
PM7_Back_Donation_Energy_ev	-1.67475
PM7_Electrophilicity_ev	1.088577474249888
OPENEYE_Name	butan-1-ol
SMILES	CCCCO
Canonical_SMILES	CCCCO
InChI	1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChI_3D	1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:15nCCCCOHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;
Duplicates	DB02145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02145.sdf