CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02788 (3057)

Formula C₄H₈O₂

MW 88.11

InChIKey ROWKJAVDOGWPAT-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 -0.33

logP -0.0438

PSA 37.3

MR 22.7038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.17852

PM7_Total_Energy_ev -1190.22384

PM7_Electronic_Energy_ev -4506.80473

PM7_Dipole_Debye 3.69594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.44

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 127.5

PM7_COSMO_Volue_cubic_ang 116.82

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 10.44

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 2.4248299438990184

OPENEYE_Name (3~{S})-3-hydroxybutan-2-one

SMILES C(=O)(C)C(C)O

Canonical_SMILES CC(=O)[C@@H](O)C

InChI 1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChI_3D 1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1

AuxInfo 1/0/N:3,2,4,1,6,5/rA:14cCCCCOOHHHHHHHH/rB:s1;;s1s3;d1;s4;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;.799,1.116,0;

Duplicates DB02788;DB04364

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	ROWKJAVDOGWPAT-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	-0.33
logP	-0.0438
PSA	37.3
MR	22.7038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.17852
PM7_Total_Energy_ev	-1190.22384
PM7_Electronic_Energy_ev	-4506.80473
PM7_Dipole_Debye	3.69594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.44
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	127.5
PM7_COSMO_Volue_cubic_ang	116.82
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	10.44
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	2.4248299438990184
OPENEYE_Name	(3~{S})-3-hydroxybutan-2-one
SMILES	C(=O)(C)C(C)O
Canonical_SMILES	CC(=O)[C@@H](O)C
InChI	1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChI_3D	1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
AuxInfo	1/0/N:3,2,4,1,6,5/rA:14cCCCCOOHHHHHHHH/rB:s1;;s1s3;d1;s4;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;.799,1.116,0;
Duplicates	DB02788;DB04364
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02788.sdf