CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27603 (7716)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey BNOGJEJAYILSFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 21

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -6.95

logP -9.7472

PSA 347.83

MR 132.924

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -889.924

PM7_Total_Energy_ev -9715.05048

PM7_Electronic_Energy_ev -105203.06581

PM7_Dipole_Debye 1.87878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev 0.64

PM7_COSMO_Area_square_ang 529.34

PM7_COSMO_Volue_cubic_ang 727.93

PM7_Electron_Affinity_ev -0.64

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 2.0442072387072385

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3C(C(C(C(O3)CO)O)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2

InChI_3D 1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

AuxInfo 1/0/N:20,21,23,22,24,12,13,15,14,5,6,4,7,2,3,1,9,10,8,11,17,18,16,19,40,41,42,33,34,32,35,30,31,29,37,38,36,39,44,45,26,27,25,28,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s5;s6;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s14s16;s12s17;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s16s19;s17s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-6.2943,.8339,0;5.9148,1.7404,0;-.8675,.4975,0;-6.3031,1.8339,0;5.3299,.9292,0;.7799,5.3291,0;.8675,.4975,0;-5.4268,.3365,0;5.5101,2.6548,0;.8475,4.3299,0;-5.4356,2.3417,0;4.3301,1.0336,0;-.8675,1.5027,0;1.7088,5.6992,0;.8675,1.5027,0;-4.5592,.8443,0;4.5103,2.7592,0;1.8182,4.0831,0;-4.324,3.6932,0;4.4568,-.7118,0;-2.5903,1.1954,0;3.1603,6.6767,0;2.7156,3.6418,0;0,2.0104,0;-4.5592,1.8494,0;3.9152,1.9492,0;2.3528,4.9337,0;1.1236,-1.3417,0;-6.8848,-.8135,0;7.3659,2.7185,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;6.9048,.1662,0;-.9445,5.0305,0;2.5912,.7997,0;-4.2953,-.9985,0;5.3885,4.4006,0;.7046,3.3402,0;-3.6887,4.4656,0;4.5292,-1.7092,0;3.9898,7.2353,0;1.2132,2.441,0;-3.5748,1.0198,0;3.6129,3.2005,0;-.321,-.3833,0;-6.7873,.9174,0;6.2627,1.3813,0;-1.36,.5838,0;-6.4774,2.3026,0;5.1928,.4484,0;.6439,5.8103,0;1.0376,.0273,0;-5.7467,-.0478,0;5.9954,2.7752,0;.3479,4.3489,0;-5.76,2.7221,0;3.8455,.9104,0;-1.0404,1.9719,0;1.4753,6.1414,0;1.3597,1.4149,0;-4.3864,.3751,0;4.6487,3.2397,0;-4.7101,4.0109,0;-3.9378,3.3756,0;4.9555,-.6756,0;3.9581,-.748,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;2.9362,4.0905,0;2.4949,3.1932,0;.9521,-1.8113,0;-7.3767,-.9027,0;7.8152,2.4992,0;-1.9551,-1.2359,0;-8.3485,1.897,0;6.9409,-.3325,0;-1.2647,5.4145,0;2.9122,.4164,0;-4.464,-1.4692,0;5.8031,4.6801,0;.2403,3.1546,0;-3.8644,4.9337,0;4.9792,-1.9272,0;3.9553,7.7341,0;

Duplicates ChEBI27603

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	BNOGJEJAYILSFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	21
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-6.95
logP	-9.7472
PSA	347.83
MR	132.924
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-889.924
PM7_Total_Energy_ev	-9715.05048
PM7_Electronic_Energy_ev	-105203.06581
PM7_Dipole_Debye	1.87878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	0.64
PM7_COSMO_Area_square_ang	529.34
PM7_COSMO_Volue_cubic_ang	727.93
PM7_Electron_Affinity_ev	-0.64
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	2.0442072387072385
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)COC3C(C(C(C(O3)CO)O)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2
InChI_3D	1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
AuxInfo	1/0/N:20,21,23,22,24,12,13,15,14,5,6,4,7,2,3,1,9,10,8,11,17,18,16,19,40,41,42,33,34,32,35,30,31,29,37,38,36,39,44,45,26,27,25,28,43/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s5;s6;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s14s16;s12s17;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s16s19;s17s22;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:;-6.2943,.8339,0;5.9148,1.7404,0;-.8675,.4975,0;-6.3031,1.8339,0;5.3299,.9292,0;.7799,5.3291,0;.8675,.4975,0;-5.4268,.3365,0;5.5101,2.6548,0;.8475,4.3299,0;-5.4356,2.3417,0;4.3301,1.0336,0;-.8675,1.5027,0;1.7088,5.6992,0;.8675,1.5027,0;-4.5592,.8443,0;4.5103,2.7592,0;1.8182,4.0831,0;-4.324,3.6932,0;4.4568,-.7118,0;-2.5903,1.1954,0;3.1603,6.6767,0;2.7156,3.6418,0;0,2.0104,0;-4.5592,1.8494,0;3.9152,1.9492,0;2.3528,4.9337,0;1.1236,-1.3417,0;-6.8848,-.8135,0;7.3659,2.7185,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;6.9048,.1662,0;-.9445,5.0305,0;2.5912,.7997,0;-4.2953,-.9985,0;5.3885,4.4006,0;.7046,3.3402,0;-3.6887,4.4656,0;4.5292,-1.7092,0;3.9898,7.2353,0;1.2132,2.441,0;-3.5748,1.0198,0;3.6129,3.2005,0;-.321,-.3833,0;-6.7873,.9174,0;6.2627,1.3813,0;-1.36,.5838,0;-6.4774,2.3026,0;5.1928,.4484,0;.6439,5.8103,0;1.0376,.0273,0;-5.7467,-.0478,0;5.9954,2.7752,0;.3479,4.3489,0;-5.76,2.7221,0;3.8455,.9104,0;-1.0404,1.9719,0;1.4753,6.1414,0;1.3597,1.4149,0;-4.3864,.3751,0;4.6487,3.2397,0;-4.7101,4.0109,0;-3.9378,3.3756,0;4.9555,-.6756,0;3.9581,-.748,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.8811,7.0914,0;3.4396,6.262,0;2.9362,4.0905,0;2.4949,3.1932,0;.9521,-1.8113,0;-7.3767,-.9027,0;7.8152,2.4992,0;-1.9551,-1.2359,0;-8.3485,1.897,0;6.9409,-.3325,0;-1.2647,5.4145,0;2.9122,.4164,0;-4.464,-1.4692,0;5.8031,4.6801,0;.2403,3.1546,0;-3.8644,4.9337,0;4.9792,-1.9272,0;3.9553,7.7341,0;
Duplicates	ChEBI27603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27603.sdf