CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192146_s0 (105807)

Formula C₁₇H₃₀O₁₅

MW 474.42

InChIKey BSCUNSVAACYEAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.88

logP -6.9339

PSA 248.45

MR 94.534

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -642.40008

PM7_Total_Energy_ev -6922.04944

PM7_Electronic_Energy_ev -62817.39132

PM7_Dipole_Debye 2.3007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 394.97

PM7_COSMO_Volue_cubic_ang 504.39

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 10.876

PM7_Global_Hardness_ev 5.438

PM7_Global_Softness_ev 0.18389113644722324

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.3595

PM7_Electrophilicity_ev 1.9975102059580727

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol

SMILES C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2

InChI_3D 1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+/m0/s1

AuxInfo 1/0/N:17,1,16,2,12,11,3,6,4,5,10,8,9,7,14,13,15,30,21,22,25,23,24,28,26,27,29,18,32,20,19,31/rA:62cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s1s13;s11s15;s12s14;s2;s3;s4;s5;s6;s8;s9;s10;s14;s17;s7s15;s13s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;5.7142,2.9436,0;2.1639,6.0267,0;4.8496,2.441,0;.8675,.4975,0;3.8989,6.0267,0;6.5846,2.4512,0;2.1639,5.0215,0;4.8555,1.4359,0;.8675,1.5027,0;6.5905,1.446,0;3.8989,5.0215,0;1.5589,3.3794,0;4.2602,-.2098,0;0,2.0104,0;3.0314,4.5138,0;5.726,.9333,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;6.8299,4.2919,0;1.5686,7.6723,0;1.8525,.6702,0;5.6226,5.7245,0;8.3101,2.1591,0;6.9417,.5097,0;3.92,-1.1501,0;4.2446,4.0831,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;5.3909,3.3251,0;1.6714,5.9403,0;4.3577,2.3518,0;1.0376,.0273,0;4.069,6.4969,0;6.752,2.9224,0;1.6717,5.1093,0;4.3628,1.5208,0;1.3597,1.4149,0;7.0822,1.5367,0;4.3912,5.1093,0;2.0281,3.2065,0;1.0898,3.5522,0;3.79,-.0397,0;4.7304,-.3799,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;6.6557,4.7605,0;1.0763,7.7601,0;2.1735,.2869,0;5.9437,6.1078,0;8.6288,2.5443,0;6.6241,.1236,0;3.4278,-1.2379,0;

Duplicates ChEBI192146_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.sdf

Formula	C₁₇H₃₀O₁₅
MW	474.42
InChIKey	BSCUNSVAACYEAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.88
logP	-6.9339
PSA	248.45
MR	94.534
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-642.40008
PM7_Total_Energy_ev	-6922.04944
PM7_Electronic_Energy_ev	-62817.39132
PM7_Dipole_Debye	2.3007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	394.97
PM7_COSMO_Volue_cubic_ang	504.39
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	10.876
PM7_Global_Hardness_ev	5.438
PM7_Global_Softness_ev	0.18389113644722324
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.3595
PM7_Electrophilicity_ev	1.9975102059580727
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol
SMILES	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2
InChI_3D	1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+/m0/s1
AuxInfo	1/0/N:17,1,16,2,12,11,3,6,4,5,10,8,9,7,14,13,15,30,21,22,25,23,24,28,26,27,29,18,32,20,19,31/rA:62cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s3;s4;s5;s6;s7;s8;s10;s9;s11;s12;s1s13;s11s15;s12s14;s2;s3;s4;s5;s6;s8;s9;s10;s14;s17;s7s15;s13s16;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;5.7142,2.9436,0;2.1639,6.0267,0;4.8496,2.441,0;.8675,.4975,0;3.8989,6.0267,0;6.5846,2.4512,0;2.1639,5.0215,0;4.8555,1.4359,0;.8675,1.5027,0;6.5905,1.446,0;3.8989,5.0215,0;1.5589,3.3794,0;4.2602,-.2098,0;0,2.0104,0;3.0314,4.5138,0;5.726,.9333,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;6.8299,4.2919,0;1.5686,7.6723,0;1.8525,.6702,0;5.6226,5.7245,0;8.3101,2.1591,0;6.9417,.5097,0;3.92,-1.1501,0;4.2446,4.0831,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;5.3909,3.3251,0;1.6714,5.9403,0;4.3577,2.3518,0;1.0376,.0273,0;4.069,6.4969,0;6.752,2.9224,0;1.6717,5.1093,0;4.3628,1.5208,0;1.3597,1.4149,0;7.0822,1.5367,0;4.3912,5.1093,0;2.0281,3.2065,0;1.0898,3.5522,0;3.79,-.0397,0;4.7304,-.3799,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;6.6557,4.7605,0;1.0763,7.7601,0;2.1735,.2869,0;5.9437,6.1078,0;8.6288,2.5443,0;6.6241,.1236,0;3.4278,-1.2379,0;
Duplicates	ChEBI192146_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192146_s0.sdf