CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03092 (3372)

Formula C₇H₁₂O₅

MW 176.17

InChIKey PJPGMULJEYSZBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

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 -2.89

logP -2.6377

PSA 101.15

MR 38.984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.41333

PM7_Total_Energy_ev -2498.03113

PM7_Electronic_Energy_ev -13368.98574

PM7_Dipole_Debye 1.90448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 187.06

PM7_COSMO_Volue_cubic_ang 198.37

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 10.384

PM7_Global_Hardness_ev 5.192

PM7_Global_Softness_ev 0.1926040061633282

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.298

PM7_Electrophilicity_ev 2.5087457627118646

OPENEYE_Name (1~{S},2~{S},3~{S},4~{R})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

SMILES C1=C(C(C(C(C1O)O)O)O)CO

Canonical_SMILES OCC1=C[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2

InChI_3D 1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1

AuxInfo 1/0/N:1,7,2,3,4,5,6,12,8,9,10,11/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;2.9122,.4164,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;

Duplicates DB03092

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	PJPGMULJEYSZBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
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	-2.89
logP	-2.6377
PSA	101.15
MR	38.984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.41333
PM7_Total_Energy_ev	-2498.03113
PM7_Electronic_Energy_ev	-13368.98574
PM7_Dipole_Debye	1.90448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	187.06
PM7_COSMO_Volue_cubic_ang	198.37
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	10.384
PM7_Global_Hardness_ev	5.192
PM7_Global_Softness_ev	0.1926040061633282
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.298
PM7_Electrophilicity_ev	2.5087457627118646
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{R})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILES	C1=C(C(C(C(C1O)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2
InChI_3D	1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1
AuxInfo	1/0/N:1,7,2,3,4,5,6,12,8,9,10,11/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;2.9122,.4164,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;
Duplicates	DB03092
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03092.sdf