CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04094 (4391)

Formula C₄H₈O₂

MW 88.11

InChIKey LVSQXDHWDCMMRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP -0.0422

PSA 37.3

MR 22.7038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.06692

PM7_Total_Energy_ev -1190.15688

PM7_Electronic_Energy_ev -4453.00707

PM7_Dipole_Debye 2.83037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.113

PM7_LUMO_Energy_ev 0.749

PM7_COSMO_Area_square_ang 127.8

PM7_COSMO_Volue_cubic_ang 117.35

PM7_Electron_Affinity_ev -0.749

PM7_Ionization_Energy_ev 10.113

PM7_Energy_Gap_ev 10.862

PM7_Global_Hardness_ev 5.431

PM7_Global_Softness_ev 0.18412815319462345

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.35775

PM7_Electrophilicity_ev 2.0181480390351685

OPENEYE_Name 4-hydroxybutan-2-one

SMILES C(=O)(C)CCO

Canonical_SMILES CC(=O)CCO

InChI 1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

InChI_3D 1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

AuxInfo 1/0/N:2,3,4,1,6,5/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;s3;d1;s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;

Duplicates DB04094

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	LVSQXDHWDCMMRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	-0.0422
PSA	37.3
MR	22.7038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.06692
PM7_Total_Energy_ev	-1190.15688
PM7_Electronic_Energy_ev	-4453.00707
PM7_Dipole_Debye	2.83037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.113
PM7_LUMO_Energy_ev	0.749
PM7_COSMO_Area_square_ang	127.8
PM7_COSMO_Volue_cubic_ang	117.35
PM7_Electron_Affinity_ev	-0.749
PM7_Ionization_Energy_ev	10.113
PM7_Energy_Gap_ev	10.862
PM7_Global_Hardness_ev	5.431
PM7_Global_Softness_ev	0.18412815319462345
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.35775
PM7_Electrophilicity_ev	2.0181480390351685
OPENEYE_Name	4-hydroxybutan-2-one
SMILES	C(=O)(C)CCO
Canonical_SMILES	CC(=O)CCO
InChI	1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
InChI_3D	1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
AuxInfo	1/0/N:2,3,4,1,6,5/rA:14nCCCCOOHHHHHHHH/rB:s1;s1;s3;d1;s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;
Duplicates	DB04094
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04094.sdf