CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15963 (5305)

Formula C₅H₁₂O₅

MW 152.15

InChIKey HEBKCHPVOIAQTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -2.9463

PSA 101.15

MR 31.958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.36901

PM7_Total_Energy_ev -2252.53464

PM7_Electronic_Energy_ev -10790.89438

PM7_Dipole_Debye 3.92444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev 1.866

PM7_COSMO_Area_square_ang 177.4

PM7_COSMO_Volue_cubic_ang 179.92

PM7_Electron_Affinity_ev -1.866

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 12.447

PM7_Global_Hardness_ev 6.2235

PM7_Global_Softness_ev 0.16068128866393508

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.555875

PM7_Electrophilicity_ev 1.5254925885755604

OPENEYE_Name (2~{S},4~{R})-pentane-1,2,3,4,5-pentol

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

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

InChI 1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

InChI_3D 1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(6,7)(8,9)/rA:22cCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;-1,0,0;5,0,0;1,1,0;3,1,0;2,-1,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;5.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;

Duplicates ChEBI15963;ChEBI17151;ChEBI18333;ChEBI18403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.sdf

Formula	C₅H₁₂O₅
MW	152.15
InChIKey	HEBKCHPVOIAQTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-2.9463
PSA	101.15
MR	31.958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.36901
PM7_Total_Energy_ev	-2252.53464
PM7_Electronic_Energy_ev	-10790.89438
PM7_Dipole_Debye	3.92444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	1.866
PM7_COSMO_Area_square_ang	177.4
PM7_COSMO_Volue_cubic_ang	179.92
PM7_Electron_Affinity_ev	-1.866
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	12.447
PM7_Global_Hardness_ev	6.2235
PM7_Global_Softness_ev	0.16068128866393508
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.555875
PM7_Electrophilicity_ev	1.5254925885755604
OPENEYE_Name	(2~{S},4~{R})-pentane-1,2,3,4,5-pentol
SMILES	C(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H](CO)O)O)O
InChI	1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
InChI_3D	1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(6,7)(8,9)/rA:22cCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;4,0,0;1,0,0;3,0,0;2,0,0;-1,0,0;5,0,0;1,1,0;3,1,0;2,-1,0;0,-.5,0;0,.5,0;4,-.5,0;4,.5,0;1,-.5,0;3,-.5,0;2,.5,0;-1.25,-.433,0;5.25,-.433,0;.567,1.25,0;3.433,1.25,0;1.567,-1.25,0;
Duplicates	ChEBI15963;ChEBI17151;ChEBI18333;ChEBI18403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15963.sdf