CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193598 (106915)

Formula C₉H₁₈O₈

MW 254.24

InChIKey JOKFCZVUUMLXSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.44

logP -4.4555

PSA 150.84

MR 52.5186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.44283

PM7_Total_Energy_ev -3710.82158

PM7_Electronic_Energy_ev -23906.51598

PM7_Dipole_Debye 6.40113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 253.34

PM7_COSMO_Volue_cubic_ang 285.55

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.908

PM7_Global_Hardness_ev 5.454

PM7_Global_Softness_ev 0.18335166850018336

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.3635

PM7_Electrophilicity_ev 1.9703425009167583

OPENEYE_Name (1~{S},2~{R},3~{R},4~{R},5~{S})-5-[(2~{S})-2,3-dihydroxypropoxy]-1-(hydroxymethyl)cyclopentane-1,2,3,4-tetrol

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

Canonical_SMILES OC[C@@H](CO[C@H]1[C@H](O)[C@H]([C@H]([C@@]1(O)CO)O)O)O

InChI 1/C9H18O8/c10-1-4(12)2-17-8-6(14)5(13)7(15)9(8,16)3-11/h4-8,10-16H,1-3H2

InChI_3D 1S/C9H18O8/c10-1-4(12)2-17-8-6(14)5(13)7(15)9(8,16)3-11/h4-8,10-16H,1-3H2/t4-,5+,6+,7+,8-,9-/m0/s1

AuxInfo 1/0/N:7,8,6,9,1,2,3,4,5,15,14,16,10,11,12,13,17/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;;;s7s8;s1;s2;s3;s5;s6;s7;s9;s4s8;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-3.6867,5.0657,0;-2.3452,3.5823,0;-3.016,4.324,0;1.7112,-.3665,0;1.1882,2.4666,0;-.82,-1.7406,0;-1.8091,1.8172,0;-3.8209,-.165,0;-4.3574,5.8074,0;-2.2743,4.9947,0;-1.6745,2.8406,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-2.704,-.2158,0;-3.1101,.698,0;-4.0575,4.7303,0;-3.3158,5.401,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-3.3868,3.9886,0;1.865,-.8422,0;1.6882,2.4661,0;-1.2248,-2.0341,0;-2.3091,1.8165,0;-3.8734,-.6623,0;-4.8463,5.7023,0;-2.3793,5.4835,0;

Duplicates ChEBI193598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.sdf

Formula	C₉H₁₈O₈
MW	254.24
InChIKey	JOKFCZVUUMLXSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.44
logP	-4.4555
PSA	150.84
MR	52.5186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.44283
PM7_Total_Energy_ev	-3710.82158
PM7_Electronic_Energy_ev	-23906.51598
PM7_Dipole_Debye	6.40113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	253.34
PM7_COSMO_Volue_cubic_ang	285.55
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.908
PM7_Global_Hardness_ev	5.454
PM7_Global_Softness_ev	0.18335166850018336
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.3635
PM7_Electrophilicity_ev	1.9703425009167583
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{R},5~{S})-5-[(2~{S})-2,3-dihydroxypropoxy]-1-(hydroxymethyl)cyclopentane-1,2,3,4-tetrol
SMILES	C1(C(C(C(C1O)(CO)O)OCC(CO)O)O)O
Canonical_SMILES	OC[C@@H](CO[C@H]1[C@H](O)[C@H]([C@H]([C@@]1(O)CO)O)O)O
InChI	1/C9H18O8/c10-1-4(12)2-17-8-6(14)5(13)7(15)9(8,16)3-11/h4-8,10-16H,1-3H2
InChI_3D	1S/C9H18O8/c10-1-4(12)2-17-8-6(14)5(13)7(15)9(8,16)3-11/h4-8,10-16H,1-3H2/t4-,5+,6+,7+,8-,9-/m0/s1
AuxInfo	1/0/N:7,8,6,9,1,2,3,4,5,15,14,16,10,11,12,13,17/rA:35cCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;;;s7s8;s1;s2;s3;s5;s6;s7;s9;s4s8;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;-3.6867,5.0657,0;-2.3452,3.5823,0;-3.016,4.324,0;1.7112,-.3665,0;1.1882,2.4666,0;-.82,-1.7406,0;-1.8091,1.8172,0;-3.8209,-.165,0;-4.3574,5.8074,0;-2.2743,4.9947,0;-1.6745,2.8406,0;-.0526,-.4972,0;.7681,.7478,0;-1.4907,-.1031,0;-.1665,1.9145,0;-2.704,-.2158,0;-3.1101,.698,0;-4.0575,4.7303,0;-3.3158,5.401,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-3.3868,3.9886,0;1.865,-.8422,0;1.6882,2.4661,0;-1.2248,-2.0341,0;-2.3091,1.8165,0;-3.8734,-.6623,0;-4.8463,5.7023,0;-2.3793,5.4835,0;
Duplicates	ChEBI193598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193598.sdf