CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16882 (13182)

Formula C₃₈H₆₀O₁₈

MW 804.88

InChIKey UEDUENGHJMELGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 18

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.65

logP -2.9381

PSA 294.98

MR 188.256

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -782.99283

PM7_Total_Energy_ev -10792.60704

PM7_Electronic_Energy_ev -141912.0944

PM7_Dipole_Debye 3.52971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 632.48

PM7_COSMO_Volue_cubic_ang 924.96

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.92

PM7_Global_Hardness_ev 4.96

PM7_Global_Softness_ev 0.20161290322580644

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.24

PM7_Electrophilicity_ev 2.2306064516129034

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)(C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3

InChI_3D 1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

AuxInfo 1/0/N:2,35,34,5,7,6,11,9,10,8,4,37,36,38,12,1,25,24,26,13,14,19,18,20,16,15,17,22,21,23,28,27,29,3,33,31,32,30,52,51,53,47,46,48,44,43,45,50,49,39,41,40,42,55,54,56/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;;s15;s16;s17;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s31;s33;s24;s25;s26;d3;s24s27;s25s28;s26s29;s15;s16;s17;s18;s19;s20;s21;s22;s36;s37;s38;s3s27;s23s28;s29s30;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.0573,7.6431,0;4.9693,8.0534,0;.5734,3.2096,0;3.8799,6.6533,0;-.4255,5.2869,0;1.5552,7.5859,0;2.5673,4.7418,0;2.2049,8.3524,0;-.0828,4.3277,0;3.2207,5.5125,0;.2336,6.0662,0;2.4352,7.366,0;1.5748,4.9202,0;1.8898,6.6435,0;;-1.2693,10.4966,0;4.7937,11.5302,0;-.8675,.4975,0;-1.2631,11.4966,0;5.6551,11.0222,0;.8675,.4975,0;-.4094,9.9862,0;3.9202,11.0433,0;-.8675,1.5027,0;-.388,11.9912,0;5.6429,10.0171,0;.8675,1.5027,0;.4657,10.4808,0;3.908,10.0382,0;3.1939,8.17,0;.9192,4.1479,0;2.8841,6.4601,0;1.2319,5.8792,0;1.7827,3.6437,0;.5829,5.1185,0;-2.5903,1.1954,0;.7439,13.3259,0;7.3693,10.3035,0;-.412,3.0398,0;0,2.0104,0;.4809,11.4858,0;4.7693,9.52,0;1.1236,-1.3417,0;-1.8845,8.8583,0;3.6865,12.8854,0;-1.4629,-1.1481,0;-2.9886,11.2052,0;6.2704,12.6605,0;2.5912,.7997,0;.2256,9.2136,0;-3.5748,1.0198,0;1.3907,14.0885,0;8.3558,10.4671,0;1.2132,2.441,0;2.193,10.762,0;3.5509,9.1041,0;5.3749,7.761,0;5.0196,8.5508,0;3.9142,6.1544,0;4.3791,6.6261,0;-.7452,5.6714,0;-.8598,5.0391,0;1.2361,7.9709,0;1.1204,7.3389,0;2.3945,4.2726,0;2.9992,4.4899,0;2.3792,8.821,0;1.7734,8.605,0;-.5756,4.2433,0;-.0847,3.8277,0;3.5398,5.1276,0;3.6554,5.7595,0;.4085,6.5346,0;-.1979,6.3188,0;2.1145,7.7496,0;2.0165,7.0927,0;1.8979,5.3017,0;2.056,6.1719,0;-.321,-.3833,0;-1.761,10.5875,0;5.1194,11.9096,0;-1.36,.5838,0;-1.4302,11.9678,0;6.1465,10.9299,0;1.0376,.0273,0;-.735,9.6067,0;3.7558,11.5155,0;-1.0404,1.9719,0;-.7066,12.3765,0;5.81,9.5459,0;1.3597,1.4149,0;.6315,10.009,0;3.4169,10.1319,0;1.5306,3.212,0;2.0348,4.0755,0;2.2145,3.3916,0;.2025,5.443,0;.9633,4.794,0;.2584,4.7381,0;-2.5025,.7032,0;-2.6781,1.6877,0;.3626,13.6493,0;1.1253,13.0025,0;7.2875,10.7967,0;7.4511,9.8102,0;.9521,-1.8113,0;-2.3778,8.7765,0;3.8636,13.353,0;-1.9551,-1.2359,0;-3.3072,11.5905,0;6.7636,12.7423,0;2.9122,.4164,0;.7189,9.2955,0;-3.7449,.5497,0;1.2222,14.5593,0;8.5316,10.9352,0;

Duplicates DB16882

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.sdf

Formula	C₃₈H₆₀O₁₈
MW	804.88
InChIKey	UEDUENGHJMELGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	18
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.65
logP	-2.9381
PSA	294.98
MR	188.256
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-782.99283
PM7_Total_Energy_ev	-10792.60704
PM7_Electronic_Energy_ev	-141912.0944
PM7_Dipole_Debye	3.52971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	632.48
PM7_COSMO_Volue_cubic_ang	924.96
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.92
PM7_Global_Hardness_ev	4.96
PM7_Global_Softness_ev	0.20161290322580644
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.24
PM7_Electrophilicity_ev	2.2306064516129034
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)(C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3
InChI_3D	1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
AuxInfo	1/0/N:2,35,34,5,7,6,11,9,10,8,4,37,36,38,12,1,25,24,26,13,14,19,18,20,16,15,17,22,21,23,28,27,29,3,33,31,32,30,52,51,53,47,46,48,44,43,45,50,49,39,41,40,42,55,54,56/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;;s15;s16;s17;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s31;s33;s24;s25;s26;d3;s24s27;s25s28;s26s29;s15;s16;s17;s18;s19;s20;s21;s22;s36;s37;s38;s3s27;s23s28;s29s30;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:4.0573,7.6431,0;4.9693,8.0534,0;.5734,3.2096,0;3.8799,6.6533,0;-.4255,5.2869,0;1.5552,7.5859,0;2.5673,4.7418,0;2.2049,8.3524,0;-.0828,4.3277,0;3.2207,5.5125,0;.2336,6.0662,0;2.4352,7.366,0;1.5748,4.9202,0;1.8898,6.6435,0;;-1.2693,10.4966,0;4.7937,11.5302,0;-.8675,.4975,0;-1.2631,11.4966,0;5.6551,11.0222,0;.8675,.4975,0;-.4094,9.9862,0;3.9202,11.0433,0;-.8675,1.5027,0;-.388,11.9912,0;5.6429,10.0171,0;.8675,1.5027,0;.4657,10.4808,0;3.908,10.0382,0;3.1939,8.17,0;.9192,4.1479,0;2.8841,6.4601,0;1.2319,5.8792,0;1.7827,3.6437,0;.5829,5.1185,0;-2.5903,1.1954,0;.7439,13.3259,0;7.3693,10.3035,0;-.412,3.0398,0;0,2.0104,0;.4809,11.4858,0;4.7693,9.52,0;1.1236,-1.3417,0;-1.8845,8.8583,0;3.6865,12.8854,0;-1.4629,-1.1481,0;-2.9886,11.2052,0;6.2704,12.6605,0;2.5912,.7997,0;.2256,9.2136,0;-3.5748,1.0198,0;1.3907,14.0885,0;8.3558,10.4671,0;1.2132,2.441,0;2.193,10.762,0;3.5509,9.1041,0;5.3749,7.761,0;5.0196,8.5508,0;3.9142,6.1544,0;4.3791,6.6261,0;-.7452,5.6714,0;-.8598,5.0391,0;1.2361,7.9709,0;1.1204,7.3389,0;2.3945,4.2726,0;2.9992,4.4899,0;2.3792,8.821,0;1.7734,8.605,0;-.5756,4.2433,0;-.0847,3.8277,0;3.5398,5.1276,0;3.6554,5.7595,0;.4085,6.5346,0;-.1979,6.3188,0;2.1145,7.7496,0;2.0165,7.0927,0;1.8979,5.3017,0;2.056,6.1719,0;-.321,-.3833,0;-1.761,10.5875,0;5.1194,11.9096,0;-1.36,.5838,0;-1.4302,11.9678,0;6.1465,10.9299,0;1.0376,.0273,0;-.735,9.6067,0;3.7558,11.5155,0;-1.0404,1.9719,0;-.7066,12.3765,0;5.81,9.5459,0;1.3597,1.4149,0;.6315,10.009,0;3.4169,10.1319,0;1.5306,3.212,0;2.0348,4.0755,0;2.2145,3.3916,0;.2025,5.443,0;.9633,4.794,0;.2584,4.7381,0;-2.5025,.7032,0;-2.6781,1.6877,0;.3626,13.6493,0;1.1253,13.0025,0;7.2875,10.7967,0;7.4511,9.8102,0;.9521,-1.8113,0;-2.3778,8.7765,0;3.8636,13.353,0;-1.9551,-1.2359,0;-3.3072,11.5905,0;6.7636,12.7423,0;2.9122,.4164,0;.7189,9.2955,0;-3.7449,.5497,0;1.2222,14.5593,0;8.5316,10.9352,0;
Duplicates	DB16882
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16882.sdf