CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03947_t1 (4243)

Formula C₅H₁₀O₅

MW 150.13

InChIKey PYMYPHUHKUWMLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -2.7397

PSA 97.99

MR 30.9962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.16837

PM7_Total_Energy_ev -2225.31627

PM7_Electronic_Energy_ev -10218.28462

PM7_Dipole_Debye 2.49957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 170.8

PM7_COSMO_Volue_cubic_ang 169.39

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 10.635

PM7_Global_Hardness_ev 5.3175

PM7_Global_Softness_ev 0.18805829807240246

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -1.329375

PM7_Electrophilicity_ev 2.69990806299953

OPENEYE_Name (2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentanal

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

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

InChI 1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2

InChI_3D 1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

AuxInfo 1/0/N:2,3,1,5,4,7,8,6,10,9/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3s4;s1;d2;s3;s4;s5;s1;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-4,0,0;-1,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-3,.5,0;-3,-.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-4.25,.433,0;-.567,1.25,0;-2.433,-1.25,0;

Duplicates DB03947_t1;DB09419;DB15073;DB16873

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	PYMYPHUHKUWMLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-2.7397
PSA	97.99
MR	30.9962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.16837
PM7_Total_Energy_ev	-2225.31627
PM7_Electronic_Energy_ev	-10218.28462
PM7_Dipole_Debye	2.49957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	170.8
PM7_COSMO_Volue_cubic_ang	169.39
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	10.635
PM7_Global_Hardness_ev	5.3175
PM7_Global_Softness_ev	0.18805829807240246
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-1.329375
PM7_Electrophilicity_ev	2.69990806299953
OPENEYE_Name	(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentanal
SMILES	C(C=O)(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@@H]([C@H](C=O)O)O)O
InChI	1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
InChI_3D	1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
AuxInfo	1/0/N:2,3,1,5,4,7,8,6,10,9/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3s4;s1;d2;s3;s4;s5;s1;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-4,0,0;-1,1,0;-2,-1,0;0,.5,0;1.25,.433,0;-3,.5,0;-3,-.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-4.25,.433,0;-.567,1.25,0;-2.433,-1.25,0;
Duplicates	DB03947_t1;DB09419;DB15073;DB16873
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t1.sdf