CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02438_t1 (2710)

Formula C₇H₁₄O₆

MW 194.18

InChIKey RMTFNDVZYPHUEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP -2.7247

PSA 107.22

MR 41.6952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.52001

PM7_Total_Energy_ev -2819.78962

PM7_Electronic_Energy_ev -15596.40604

PM7_Dipole_Debye 4.9997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 209.4

PM7_COSMO_Volue_cubic_ang 226.94

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 10.175

PM7_Global_Hardness_ev 5.0875

PM7_Global_Softness_ev 0.19656019656019655

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.271875

PM7_Electrophilicity_ev 2.7967459705159707

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,4,5,6-tetrahydroxy-3-methoxy-hexanal

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

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

InChI 1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3

InChI_3D 1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1

AuxInfo 1/0/N:2,4,3,6,1,7,5,10,9,11,8,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;;s1;s4;s5s6;s1;d3;s4;s6;s7;s2s5;s1;s2;s2;s2;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;/rC:;-1,-2,0;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-5,0,0;-3,-1,0;-2,1,0;-1,-1,0;0,.5,0;-1.5,-2,0;-.5,-2,0;-1,-2.5,0;1.25,.433,0;-4,.5,0;-4,-.5,0;-1,.5,0;-3,.5,0;-2,-.5,0;.433,-1.25,0;-5.25,.433,0;-3.433,-1.25,0;-1.567,1.25,0;

Duplicates DB02438_t1;DB16765

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	RMTFNDVZYPHUEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	-2.7247
PSA	107.22
MR	41.6952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.52001
PM7_Total_Energy_ev	-2819.78962
PM7_Electronic_Energy_ev	-15596.40604
PM7_Dipole_Debye	4.9997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	209.4
PM7_COSMO_Volue_cubic_ang	226.94
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	10.175
PM7_Global_Hardness_ev	5.0875
PM7_Global_Softness_ev	0.19656019656019655
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.271875
PM7_Electrophilicity_ev	2.7967459705159707
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,4,5,6-tetrahydroxy-3-methoxy-hexanal
SMILES	C(C=O)(C(C(C(CO)O)O)OC)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OC)O)O
InChI	1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3
InChI_3D	1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1
AuxInfo	1/0/N:2,4,3,6,1,7,5,10,9,11,8,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;;s1;s4;s5s6;s1;d3;s4;s6;s7;s2s5;s1;s2;s2;s2;s3;s4;s4;s5;s6;s7;s8;s10;s11;s12;/rC:;-1,-2,0;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-5,0,0;-3,-1,0;-2,1,0;-1,-1,0;0,.5,0;-1.5,-2,0;-.5,-2,0;-1,-2.5,0;1.25,.433,0;-4,.5,0;-4,-.5,0;-1,.5,0;-3,.5,0;-2,-.5,0;.433,-1.25,0;-5.25,.433,0;-3.433,-1.25,0;-1.567,1.25,0;
Duplicates	DB02438_t1;DB16765
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t1.sdf