CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02426 (2696)

Formula C₃₁H₄₆O₁₉S₂

MW 786.81

InChIKey CYBVQIBJEFQVPD-FNKSUOEANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 19

HB_Donor 6

HB_Acceptor 13

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.22

logP 3.7807

PSA 313.01

MR 173.366

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -760.7748

PM7_Total_Energy_ev -10391.54383

PM7_Electronic_Energy_ev -122864.90071

PM7_Dipole_Debye 6.92316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 635.69

PM7_COSMO_Volue_cubic_ang 855.76

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 3.392742436433859

OPENEYE_Name (1~{R},4~{R},7~{R},9~{R},10~{R},13~{R},15~{S})-7-[(2~{S},3~{R},4~{R},5~{S},6~{S})-6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxy-tetrahydropyran-2-yl]oxy-15-hydroxy-9-methyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

SMILES C1(=C)C2CCC3C(C2)(C1O)CCC4C3(CC(CC4(C(=O)O)C(=O)O)OC5C(C(C(C(O5)COO)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C)C

Canonical_SMILES OOC[C@@H]1O[C@H](O[C@H]2CC(C(=O)O)(C(=O)O)[C@H]3[C@@](C2)(C)[C@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C

InChI 1/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/f/h34,36,39,42H

InChI_3D 1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1

AuxInfo 1/1/N:27,28,2,26,6,7,8,9,29,10,12,11,30,31,1,13,17,21,16,15,5,19,18,20,14,22,3,4,25,24,23,34,42,32,40,33,41,43,37,38,45,35,36,44,50,47,39,46,49,48,52,51/E:(1,2)(27,28)(34,35,36,37)(39,40,41)(42,43,44)/gE:(1,2)/F:27,28,2,26,6,7,8,9,29,10,12,11,30,31,1,13,17,21,16,15,5,19,18,20,14,22,3,4,25,24,23,34,42,40,32,41,33,43,45,37,38,44,35,36,50,47,39,46,49,48,52,51/E:(1,2)(27,28)(34,36)(35,37)(40,41)(43,44)/CRV:51.6,52.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;s8;;;;s1s6s10;s1;s8;s7;s11s12;;s18;s18;s19;s20;s3s4s11s15;s9s10s14s16;s12s15s16;s25;;;s5;s21;s27s28s29;d3;d4;d5;;;;;s21s22;s3;s4;s14;;;;s5s20;s17s22;s18;s19;s30s43;d35d36s44s48;d37d38s45s49;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s40;s41;s42;s43;s44;s45;/rC:-2.2061,7.4885,0;-3.0177,8.0726,0;4.1149,6.8192,0;2.3979,8.271,0;3.2333,.0331,0;-1.893,5.5298,0;-.9042,5.3509,0;1.0515,7.6506,0;.0572,7.8306,0;-1.1542,6.2228,0;2.7363,5.5637,0;1.073,4.9674,0;-2.2301,6.4772,0;-1.2603,7.8303,0;1.3938,6.7021,0;-.2558,6.1123,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3905,6.521,0;-.5948,7.0649,0;.7351,5.9253,0;1.7186,5.7442,0;5.3759,-.6065,0;6.1882,.5511,0;4.2182,.2057,0;-2.5903,1.1954,0;5.2032,.3784,0;4.4601,7.7577,0;1.5341,8.7747,0;2.8903,-.9063,0;2.0508,-.8913,0;.5174,-2.1754,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;0,2.0104,0;4.7551,6.051,0;3.2661,8.7673,0;-1.713,8.7219,0;-4.2191,1.7846,0;1.9261,-2.3,0;-2.1433,-3.0288,0;2.5912,.7997,0;1.4725,3.1448,0;.642,-.7667,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2841,-1.5333,0;-1.8031,-2.0885,0;-2.9677,8.5701,0;-3.4736,7.8672,0;-2.3859,5.4461,0;-1.8957,5.0298,0;-1.0777,4.882,0;-.4728,5.0982,0;1.5441,7.7358,0;1.0534,8.1506,0;.2308,8.2995,0;-.3742,8.0833,0;-1.3258,5.7532,0;-.7081,5.9971,0;3.0561,5.1793,0;3.1702,5.8122,0;.5799,4.8844,0;1.0702,4.4674,0;-2.7238,6.398,0;-.8456,8.1096,0;.9018,6.7909,0;.0693,6.4922,0;2.5094,4.5349,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.8091,6.2359,0;1.628,5.2524,0;2.2103,5.6536,0;4.8834,-.6929,0;5.8684,-.5202,0;5.4622,-1.099,0;6.2745,.0587,0;6.1018,1.0436,0;6.6807,.6375,0;4.3046,-.2867,0;4.1319,.6982,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1169,.8709,0;5.2478,6.1362,0;3.2682,9.2673,0;-1.4401,9.1409,0;-4.7113,1.6968,0;1.7547,-2.7697,0;-1.8211,-3.4112,0;

Duplicates DB02426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.sdf

Formula	C₃₁H₄₆O₁₉S₂
MW	786.81
InChIKey	CYBVQIBJEFQVPD-FNKSUOEANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	19
HB_Donor	6
HB_Acceptor	13
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.22
logP	3.7807
PSA	313.01
MR	173.366
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-760.7748
PM7_Total_Energy_ev	-10391.54383
PM7_Electronic_Energy_ev	-122864.90071
PM7_Dipole_Debye	6.92316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	635.69
PM7_COSMO_Volue_cubic_ang	855.76
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	3.392742436433859
OPENEYE_Name	(1~{R},4~{R},7~{R},9~{R},10~{R},13~{R},15~{S})-7-[(2~{S},3~{R},4~{R},5~{S},6~{S})-6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxy-tetrahydropyran-2-yl]oxy-15-hydroxy-9-methyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
SMILES	C1(=C)C2CCC3C(C2)(C1O)CCC4C3(CC(CC4(C(=O)O)C(=O)O)OC5C(C(C(C(O5)COO)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C)C
Canonical_SMILES	OOC[C@@H]1O[C@H](O[C@H]2CC(C(=O)O)(C(=O)O)[C@H]3[C@@](C2)(C)[C@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C
InChI	1/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/f/h34,36,39,42H
InChI_3D	1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
AuxInfo	1/1/N:27,28,2,26,6,7,8,9,29,10,12,11,30,31,1,13,17,21,16,15,5,19,18,20,14,22,3,4,25,24,23,34,42,32,40,33,41,43,37,38,45,35,36,44,50,47,39,46,49,48,52,51/E:(1,2)(27,28)(34,35,36,37)(39,40,41)(42,43,44)/gE:(1,2)/F:27,28,2,26,6,7,8,9,29,10,12,11,30,31,1,13,17,21,16,15,5,19,18,20,14,22,3,4,25,24,23,34,42,40,32,41,33,43,45,37,38,44,35,36,50,47,39,46,49,48,52,51/E:(1,2)(27,28)(34,36)(35,37)(40,41)(43,44)/CRV:51.6,52.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;s8;;;;s1s6s10;s1;s8;s7;s11s12;;s18;s18;s19;s20;s3s4s11s15;s9s10s14s16;s12s15s16;s25;;;s5;s21;s27s28s29;d3;d4;d5;;;;;s21s22;s3;s4;s14;;;;s5s20;s17s22;s18;s19;s30s43;d35d36s44s48;d37d38s45s49;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s40;s41;s42;s43;s44;s45;/rC:-2.2061,7.4885,0;-3.0177,8.0726,0;4.1149,6.8192,0;2.3979,8.271,0;3.2333,.0331,0;-1.893,5.5298,0;-.9042,5.3509,0;1.0515,7.6506,0;.0572,7.8306,0;-1.1542,6.2228,0;2.7363,5.5637,0;1.073,4.9674,0;-2.2301,6.4772,0;-1.2603,7.8303,0;1.3938,6.7021,0;-.2558,6.1123,0;2.0775,4.7869,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3905,6.521,0;-.5948,7.0649,0;.7351,5.9253,0;1.7186,5.7442,0;5.3759,-.6065,0;6.1882,.5511,0;4.2182,.2057,0;-2.5903,1.1954,0;5.2032,.3784,0;4.4601,7.7577,0;1.5341,8.7747,0;2.8903,-.9063,0;2.0508,-.8913,0;.5174,-2.1754,0;-.8627,-2.4287,0;-2.7434,-1.7483,0;0,2.0104,0;4.7551,6.051,0;3.2661,8.7673,0;-1.713,8.7219,0;-4.2191,1.7846,0;1.9261,-2.3,0;-2.1433,-3.0288,0;2.5912,.7997,0;1.4725,3.1448,0;.642,-.7667,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2841,-1.5333,0;-1.8031,-2.0885,0;-2.9677,8.5701,0;-3.4736,7.8672,0;-2.3859,5.4461,0;-1.8957,5.0298,0;-1.0777,4.882,0;-.4728,5.0982,0;1.5441,7.7358,0;1.0534,8.1506,0;.2308,8.2995,0;-.3742,8.0833,0;-1.3258,5.7532,0;-.7081,5.9971,0;3.0561,5.1793,0;3.1702,5.8122,0;.5799,4.8844,0;1.0702,4.4674,0;-2.7238,6.398,0;-.8456,8.1096,0;.9018,6.7909,0;.0693,6.4922,0;2.5094,4.5349,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.8091,6.2359,0;1.628,5.2524,0;2.2103,5.6536,0;4.8834,-.6929,0;5.8684,-.5202,0;5.4622,-1.099,0;6.2745,.0587,0;6.1018,1.0436,0;6.6807,.6375,0;4.3046,-.2867,0;4.1319,.6982,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1169,.8709,0;5.2478,6.1362,0;3.2682,9.2673,0;-1.4401,9.1409,0;-4.7113,1.6968,0;1.7547,-2.7697,0;-1.8211,-3.4112,0;
Duplicates	DB02426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02426.sdf