CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182927_s0 (97837)

Formula C₂₃H₃₈O₁₇

MW 586.54

InChIKey IHDCTQODJUDCDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 17

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.05

logP -6.0543

PSA 274.75

MR 124.225

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -703.84195

PM7_Total_Energy_ev -8356.98075

PM7_Electronic_Energy_ev -81967.40995

PM7_Dipole_Debye 2.38606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 522.17

PM7_COSMO_Volue_cubic_ang 659.46

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.865

PM7_Global_Hardness_ev 4.9325

PM7_Global_Softness_ev 0.20273694880892043

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.233125

PM7_Electrophilicity_ev 2.426412189559047

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)C)C

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

InChI 1/C23H38O17/c1-3-8(2)20(34)35-5-10-12(26)15(29)17(31)21(37-10)36-6-11-13(27)16(30)18(32)22(38-11)40-23(7-25)19(33)14(28)9(4-24)39-23/h3,9-19,21-22,24-33H,4-7H2,1-2H3

InChI_3D 1S/C23H38O17/c1-3-8(2)20(34)35-5-10-12(26)15(29)17(31)21(37-10)36-6-11-13(27)16(30)18(32)22(38-11)40-23(7-25)19(33)14(28)9(4-24)39-23/h3,9-19,21-22,24-33H,4-7H2,1-2H3/b8-3+/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,21-,22+,23+/m0/s1

AuxInfo 1/0/N:18,19,1,22,20,21,23,2,14,12,13,7,6,8,5,4,10,9,11,3,16,15,17,36,37,31,30,32,29,28,34,33,35,24,38,40,26,25,27,39/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;;s4;s5;s8;s7;s6;s8;s9;s10;s11;s1;s2;s12;s13;s14;s17;d3;s13s15;s12s16;s14s17;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s3s20;s15s17;s16s21;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-1.4116,-2.8842,0;-2.2806,-3.3791,0;-3.1437,-2.874,0;;-6.1909,.2541,0;-.8675,.4975,0;-5.8535,-.6873,0;3.4168,4.3576,0;.8675,.4975,0;-5.5488,1.0208,0;2.717,3.6411,0;-4.8639,-.8638,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;-4.5592,.8443,0;1.8182,4.0831,0;-.5486,-3.3893,0;-2.2865,-4.3791,0;-4.0008,-1.3689,0;-2.5903,1.1954,0;2.4796,6.9275,0;.849,4.3295,0;-4.0126,-3.3689,0;0,2.0104,0;-4.2117,-.0989,0;1.9633,5.0772,0;1.1236,-1.3417,0;-7.3145,1.5958,0;-1.4629,-1.1481,0;-7.5781,-.9844,0;4.5352,3.0116,0;2.5912,.7997,0;-4.9486,2.6646,0;2.1836,2.7953,0;2.2108,7.8907,0;-.1201,4.5759,0;-3.1378,-1.874,0;1.2132,2.441,0;-3.5748,1.0198,0;-1.4087,-2.3842,0;-.321,-.3833,0;-6.6247,.0054,0;-1.36,.5838,0;-5.8549,-1.1873,0;3.8324,4.6356,0;1.0376,.0273,0;-5.9818,1.2708,0;3.1095,3.3314,0;-5.0367,-1.333,0;-1.0404,1.9719,0;3.4145,5.4269,0;1.3597,1.4149,0;-4.5592,1.3443,0;-.296,-2.9578,0;-.8011,-3.8208,0;-.1171,-3.6418,0;-2.7865,-4.3761,0;-1.7865,-4.382,0;-2.2895,-4.8791,0;-4.2534,-1.8004,0;-3.7483,-.9374,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-7.8069,1.5095,0;-1.9551,-1.2359,0;-7.7509,-1.4536,0;5.028,3.0961,0;2.9122,.4164,0;-5.2697,3.048,0;2.4166,2.3528,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI182927_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.sdf

Formula	C₂₃H₃₈O₁₇
MW	586.54
InChIKey	IHDCTQODJUDCDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	17
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.05
logP	-6.0543
PSA	274.75
MR	124.225
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-703.84195
PM7_Total_Energy_ev	-8356.98075
PM7_Electronic_Energy_ev	-81967.40995
PM7_Dipole_Debye	2.38606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	522.17
PM7_COSMO_Volue_cubic_ang	659.46
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.865
PM7_Global_Hardness_ev	4.9325
PM7_Global_Softness_ev	0.20273694880892043
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.233125
PM7_Electrophilicity_ev	2.426412189559047
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)C)C
Canonical_SMILES	C/C=C(/C(=O)OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@]3(CO)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)C
InChI	1/C23H38O17/c1-3-8(2)20(34)35-5-10-12(26)15(29)17(31)21(37-10)36-6-11-13(27)16(30)18(32)22(38-11)40-23(7-25)19(33)14(28)9(4-24)39-23/h3,9-19,21-22,24-33H,4-7H2,1-2H3
InChI_3D	1S/C23H38O17/c1-3-8(2)20(34)35-5-10-12(26)15(29)17(31)21(37-10)36-6-11-13(27)16(30)18(32)22(38-11)40-23(7-25)19(33)14(28)9(4-24)39-23/h3,9-19,21-22,24-33H,4-7H2,1-2H3/b8-3+/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,21-,22+,23+/m0/s1
AuxInfo	1/0/N:18,19,1,22,20,21,23,2,14,12,13,7,6,8,5,4,10,9,11,3,16,15,17,36,37,31,30,32,29,28,34,33,35,24,38,40,26,25,27,39/rA:78cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;;s4;s5;s8;s7;s6;s8;s9;s10;s11;s1;s2;s12;s13;s14;s17;d3;s13s15;s12s16;s14s17;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s3s20;s15s17;s16s21;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;/rC:-1.4116,-2.8842,0;-2.2806,-3.3791,0;-3.1437,-2.874,0;;-6.1909,.2541,0;-.8675,.4975,0;-5.8535,-.6873,0;3.4168,4.3576,0;.8675,.4975,0;-5.5488,1.0208,0;2.717,3.6411,0;-4.8639,-.8638,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;-4.5592,.8443,0;1.8182,4.0831,0;-.5486,-3.3893,0;-2.2865,-4.3791,0;-4.0008,-1.3689,0;-2.5903,1.1954,0;2.4796,6.9275,0;.849,4.3295,0;-4.0126,-3.3689,0;0,2.0104,0;-4.2117,-.0989,0;1.9633,5.0772,0;1.1236,-1.3417,0;-7.3145,1.5958,0;-1.4629,-1.1481,0;-7.5781,-.9844,0;4.5352,3.0116,0;2.5912,.7997,0;-4.9486,2.6646,0;2.1836,2.7953,0;2.2108,7.8907,0;-.1201,4.5759,0;-3.1378,-1.874,0;1.2132,2.441,0;-3.5748,1.0198,0;-1.4087,-2.3842,0;-.321,-.3833,0;-6.6247,.0054,0;-1.36,.5838,0;-5.8549,-1.1873,0;3.8324,4.6356,0;1.0376,.0273,0;-5.9818,1.2708,0;3.1095,3.3314,0;-5.0367,-1.333,0;-1.0404,1.9719,0;3.4145,5.4269,0;1.3597,1.4149,0;-4.5592,1.3443,0;-.296,-2.9578,0;-.8011,-3.8208,0;-.1171,-3.6418,0;-2.7865,-4.3761,0;-1.7865,-4.382,0;-2.2895,-4.8791,0;-4.2534,-1.8004,0;-3.7483,-.9374,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-7.8069,1.5095,0;-1.9551,-1.2359,0;-7.7509,-1.4536,0;5.028,3.0961,0;2.9122,.4164,0;-5.2697,3.048,0;2.4166,2.3528,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI182927_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182927_s0.sdf