CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180777_s0 (96559)

Formula C₁₃H₂₆O₆

MW 278.34

InChIKey NZLSMMMVSHTELV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP -0.2283

PSA 99.38

MR 69.3082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.10942

PM7_Total_Energy_ev -3720.16197

PM7_Electronic_Energy_ev -26778.76525

PM7_Dipole_Debye 1.94809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 315.44

PM7_COSMO_Volue_cubic_ang 346.84

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 11.461

PM7_Global_Hardness_ev 5.7305

PM7_Global_Softness_ev 0.17450484250937964

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -1.432625

PM7_Electrophilicity_ev 1.8306413271093274

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[(1~{R})-1-methylhexoxy]tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC(C)CCCCC)CO)O)O

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

InChI 1/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3

InChI_3D 1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3/t8-,9-,10-,11+,12+,13-/m1/s1

AuxInfo 1/0/N:6,7,9,10,11,12,8,13,4,2,1,3,5,18,16,15,17,19,14/rA:45cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;s9;s10;s11;s7s12;s4s5;s1;s2;s3;s8;s5s13;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1328,5.108,0;1.9046,4.3177,0;-2.5903,1.1954,0;-2.1944,4.7622,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-3.6019,5.2808,0;1.4355,4.4906,0;2.3738,4.1449,0;2.0775,4.7869,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI180777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.sdf

Formula	C₁₃H₂₆O₆
MW	278.34
InChIKey	NZLSMMMVSHTELV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	-0.2283
PSA	99.38
MR	69.3082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.10942
PM7_Total_Energy_ev	-3720.16197
PM7_Electronic_Energy_ev	-26778.76525
PM7_Dipole_Debye	1.94809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	315.44
PM7_COSMO_Volue_cubic_ang	346.84
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	11.461
PM7_Global_Hardness_ev	5.7305
PM7_Global_Softness_ev	0.17450484250937964
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-1.432625
PM7_Electrophilicity_ev	1.8306413271093274
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[(1~{R})-1-methylhexoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC(C)CCCCC)CO)O)O
Canonical_SMILES	CCCCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)C
InChI	1/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3
InChI_3D	1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3/t8-,9-,10-,11+,12+,13-/m1/s1
AuxInfo	1/0/N:6,7,9,10,11,12,8,13,4,2,1,3,5,18,16,15,17,19,14/rA:45cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;s6;s9;s10;s11;s7s12;s4s5;s1;s2;s3;s8;s5s13;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1328,5.108,0;1.9046,4.3177,0;-2.5903,1.1954,0;-2.1944,4.7622,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.3056,4.6388,0;-2.9599,5.5771,0;-3.6019,5.2808,0;1.4355,4.4906,0;2.3738,4.1449,0;2.0775,4.7869,0;-2.5025,.7032,0;-2.6781,1.6877,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;2.0281,3.2065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI180777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180777_s0.sdf