CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1683 (379)

Formula C₂₄H₄₂O₂₁

MW 666.58

InChIKey ZJTKROCMWYBRPX-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 -911.84487

PM7_Total_Energy_ev -9715.76651

PM7_Electronic_Energy_ev -113423.58697

PM7_Dipole_Debye 6.61077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 0.76

PM7_COSMO_Area_square_ang 464.77

PM7_COSMO_Volue_cubic_ang 726.28

PM7_Electron_Affinity_ev -0.76

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 10.798

PM7_Global_Hardness_ev 5.399

PM7_Global_Softness_ev 0.18521948508983144

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.34975

PM7_Electrophilicity_ev 1.9929913872939433

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)CO)O)CO)O)O

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

InChI_3D 1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/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:21,20,23,22,24,13,12,15,14,6,4,5,7,3,1,2,10,8,9,11,18,16,17,19,40,39,41,42,34,32,33,35,31,29,30,38,36,37,45,27,25,26,43,28,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s12s16;s14s17;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s24;s11s16;s17s19;s18s22;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:;3.6679,5.4309,0;-2.4353,6.4999,0;-.8675,.4975,0;2.7144,5.1294,0;-1.9053,7.3479,0;3.2961,.0579,0;.8675,.4975,0;4.4097,4.7603,0;-1.971,5.6142,0;3.5748,1.0198,0;-.8675,1.5027,0;-.9008,7.3098,0;2.5006,4.1472,0;4.125,-.5014,0;.8675,1.5027,0;4.1958,3.7781,0;-.9666,5.5761,0;4.5757,1.0544,0;-2.5903,1.1954,0;.763,7.8522,0;.8826,4.814,0;5.3353,-1.7653,0;5.5465,1.2947,0;0,2.0104,0;3.2402,3.4666,0;-.4263,6.4237,0;4.9171,.1096,0;1.1236,-1.3417,0;5.0512,6.5028,0;-3.8186,5.428,0;-1.4629,-1.1481,0;2.4828,6.864,0;-3.5272,8.0052,0;2.4729,-1.4864,0;1.2077,-.4429,0;6.0296,4.0982,0;-1.7344,3.8802,0;-3.5748,1.0198,0;1.7138,8.1621,0;6.027,-2.4876,0;6.5172,1.535,0;1.852,1.3271,0;4.334,2.7877,0;-.042,5.195,0;-.321,-.3833,0;3.4358,5.8738,0;-2.8062,6.8352,0;-1.36,.5838,0;2.2149,5.1498,0;-1.8003,7.8368,0;2.8328,.2461,0;1.36,.5838,0;4.676,5.1835,0;-2.4473,5.462,0;3.6102,1.5186,0;-1.0404,1.9719,0;-.9699,7.805,0;2.2318,3.7256,0;3.8027,-.8837,0;1.0404,1.9719,0;4.6955,3.7591,0;-1.0729,5.0875,0;-2.5025,.7032,0;-2.6781,1.6877,0;.6081,8.3275,0;.918,7.3768,0;.6921,4.3517,0;1.0731,5.2763,0;4.9742,-2.1111,0;5.6964,-1.4195,0;5.6666,.8093,0;5.4263,1.7801,0;.9521,-1.8113,0;4.9836,6.9982,0;-4.2814,5.6171,0;-1.9551,-1.2359,0;2.0206,7.0545,0;-3.5962,8.5004,0;2.7374,-1.9107,0;1.6999,-.5306,0;6.4249,4.4045,0;-2.1296,3.574,0;-3.7449,.5497,0;1.8173,8.6512,0;5.8871,-2.9676,0;6.8639,1.1747,0;

Duplicates ChEBI1683

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.sdf

Formula	C₂₄H₄₂O₂₁
MW	666.58
InChIKey	ZJTKROCMWYBRPX-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	-911.84487
PM7_Total_Energy_ev	-9715.76651
PM7_Electronic_Energy_ev	-113423.58697
PM7_Dipole_Debye	6.61077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	0.76
PM7_COSMO_Area_square_ang	464.77
PM7_COSMO_Volue_cubic_ang	726.28
PM7_Electron_Affinity_ev	-0.76
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	10.798
PM7_Global_Hardness_ev	5.399
PM7_Global_Softness_ev	0.18521948508983144
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.34975
PM7_Electrophilicity_ev	1.9929913872939433
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(2~{S},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)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(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2
InChI_3D	1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/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:21,20,23,22,24,13,12,15,14,6,4,5,7,3,1,2,10,8,9,11,18,16,17,19,40,39,41,42,34,32,33,35,31,29,30,38,36,37,45,27,25,26,43,28,44/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s1;s2;s3;s7;s4;s6;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s12s16;s14s17;s13s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s24;s11s16;s17s19;s18s22;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:;3.6679,5.4309,0;-2.4353,6.4999,0;-.8675,.4975,0;2.7144,5.1294,0;-1.9053,7.3479,0;3.2961,.0579,0;.8675,.4975,0;4.4097,4.7603,0;-1.971,5.6142,0;3.5748,1.0198,0;-.8675,1.5027,0;-.9008,7.3098,0;2.5006,4.1472,0;4.125,-.5014,0;.8675,1.5027,0;4.1958,3.7781,0;-.9666,5.5761,0;4.5757,1.0544,0;-2.5903,1.1954,0;.763,7.8522,0;.8826,4.814,0;5.3353,-1.7653,0;5.5465,1.2947,0;0,2.0104,0;3.2402,3.4666,0;-.4263,6.4237,0;4.9171,.1096,0;1.1236,-1.3417,0;5.0512,6.5028,0;-3.8186,5.428,0;-1.4629,-1.1481,0;2.4828,6.864,0;-3.5272,8.0052,0;2.4729,-1.4864,0;1.2077,-.4429,0;6.0296,4.0982,0;-1.7344,3.8802,0;-3.5748,1.0198,0;1.7138,8.1621,0;6.027,-2.4876,0;6.5172,1.535,0;1.852,1.3271,0;4.334,2.7877,0;-.042,5.195,0;-.321,-.3833,0;3.4358,5.8738,0;-2.8062,6.8352,0;-1.36,.5838,0;2.2149,5.1498,0;-1.8003,7.8368,0;2.8328,.2461,0;1.36,.5838,0;4.676,5.1835,0;-2.4473,5.462,0;3.6102,1.5186,0;-1.0404,1.9719,0;-.9699,7.805,0;2.2318,3.7256,0;3.8027,-.8837,0;1.0404,1.9719,0;4.6955,3.7591,0;-1.0729,5.0875,0;-2.5025,.7032,0;-2.6781,1.6877,0;.6081,8.3275,0;.918,7.3768,0;.6921,4.3517,0;1.0731,5.2763,0;4.9742,-2.1111,0;5.6964,-1.4195,0;5.6666,.8093,0;5.4263,1.7801,0;.9521,-1.8113,0;4.9836,6.9982,0;-4.2814,5.6171,0;-1.9551,-1.2359,0;2.0206,7.0545,0;-3.5962,8.5004,0;2.7374,-1.9107,0;1.6999,-.5306,0;6.4249,4.4045,0;-2.1296,3.574,0;-3.7449,.5497,0;1.8173,8.6512,0;5.8871,-2.9676,0;6.8639,1.1747,0;
Duplicates	ChEBI1683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1683.sdf