CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00410 (408)

Formula C₂₆H₄₄O₉

MW 500.63

InChIKey MINDHVHHQZYEEK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.4

logP 2.5925

PSA 146.05

MR 131.106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.51563

PM7_Total_Energy_ev -6446.28437

PM7_Electronic_Energy_ev -55959.04918

PM7_Dipole_Debye 6.64113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 0.158

PM7_COSMO_Area_square_ang 566.01

PM7_COSMO_Volue_cubic_ang 643.92

PM7_Electron_Affinity_ev -0.158

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 10.159

PM7_Global_Hardness_ev 5.0795

PM7_Global_Softness_ev 0.1968697706467172

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.269875

PM7_Electrophilicity_ev 2.3842073284772125

OPENEYE_Name 9-[(~{E})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[[(2~{S},3~{S})-3-[(1~{S},2~{S})-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid

SMILES C(=C(C)CC1C(C(C(CO1)CC2C(O2)C(C)C(C)O)O)O)C(=O)OCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C

InChI 1/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

AuxInfo 1/1/N:12,13,14,20,21,19,22,18,23,16,24,15,1,17,5,2,25,26,6,9,10,4,3,7,8,11,34,28,31,27,32,33,35,29,30/E:(28,29)/F:12,13,14,20,21,19,22,18,23,16,24,15,1,17,5,2,25,26,6,9,10,4,3,7,8,11,34,31,28,27,32,33,35,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s5;s6;s7;s8;;s10;s2;;;s2s9;s4;s6s10;s16;s18;s19;s20;s21;s22;s23;s11s13;s14s25;d3;d4;s5s9;s10s11;s4;s7;s8;s26;s3s24;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;/rC:.9192,4.1479,0;1.5589,3.3794,0;-.0663,3.9782,0;-9.5754,3.2188,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.0582,-2.7937,0;-3.0433,-2.6216,0;2.5444,3.5492,0;-4.9409,-1.9423,0;-4.4175,-4.8963,0;1.2132,2.441,0;-8.59,3.3886,0;-1.4629,-1.1481,0;-7.6045,3.5583,0;-6.619,3.7281,0;-5.6335,3.8979,0;-4.648,4.0676,0;-3.6625,4.2374,0;-2.6771,4.4072,0;-1.6916,4.577,0;-4.7664,-2.927,0;-4.592,-3.9116,0;-.412,3.0398,0;-10.2152,3.9873,0;0,2.0104,0;-2.7002,-3.5629,0;-9.9212,2.2804,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.5766,-4.0861,0;-.7061,4.7467,0;1.092,4.6171,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.6246,-3.0427,0;-3.0439,-2.1216,0;2.4595,4.0419,0;2.6293,3.0564,0;3.0372,3.634,0;-4.4486,-1.8551,0;-5.4333,-2.0296,0;-5.0282,-1.45,0;-3.9251,-4.8091,0;-4.9098,-4.9835,0;-4.3302,-5.3886,0;1.6824,2.2682,0;.744,2.6139,0;-8.6748,3.8813,0;-8.5051,2.8958,0;-.9927,-1.3182,0;-1.933,-.978,0;-7.6894,4.0511,0;-7.5196,3.0656,0;-6.7039,4.2208,0;-6.5341,3.2354,0;-5.7184,4.3906,0;-5.5486,3.4051,0;-4.7329,4.5604,0;-4.5631,3.5749,0;-3.7474,4.7302,0;-3.5777,3.7447,0;-2.7619,4.8999,0;-2.5922,3.9145,0;-1.7765,5.0697,0;-1.6067,4.0842,0;-5.2588,-3.0142,0;-4.0996,-3.8244,0;-10.4139,2.1956,0;.9521,-1.8113,0;2.9122,.4164,0;-5.7472,-4.5561,0;

Duplicates DB00410

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.sdf

Formula	C₂₆H₄₄O₉
MW	500.63
InChIKey	MINDHVHHQZYEEK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.4
logP	2.5925
PSA	146.05
MR	131.106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.51563
PM7_Total_Energy_ev	-6446.28437
PM7_Electronic_Energy_ev	-55959.04918
PM7_Dipole_Debye	6.64113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	0.158
PM7_COSMO_Area_square_ang	566.01
PM7_COSMO_Volue_cubic_ang	643.92
PM7_Electron_Affinity_ev	-0.158
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	10.159
PM7_Global_Hardness_ev	5.0795
PM7_Global_Softness_ev	0.1968697706467172
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.269875
PM7_Electrophilicity_ev	2.3842073284772125
OPENEYE_Name	9-[(~{E})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[[(2~{S},3~{S})-3-[(1~{S},2~{S})-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid
SMILES	C(=C(C)CC1C(C(C(CO1)CC2C(O2)C(C)C(C)O)O)O)C(=O)OCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCOC(=O)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C
InChI	1/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
AuxInfo	1/1/N:12,13,14,20,21,19,22,18,23,16,24,15,1,17,5,2,25,26,6,9,10,4,3,7,8,11,34,28,31,27,32,33,35,29,30/E:(28,29)/F:12,13,14,20,21,19,22,18,23,16,24,15,1,17,5,2,25,26,6,9,10,4,3,7,8,11,34,31,28,27,32,33,35,29,30/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s5;s6;s7;s8;;s10;s2;;;s2s9;s4;s6s10;s16;s18;s19;s20;s21;s22;s23;s11s13;s14s25;d3;d4;s5s9;s10s11;s4;s7;s8;s26;s3s24;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;/rC:.9192,4.1479,0;1.5589,3.3794,0;-.0663,3.9782,0;-9.5754,3.2188,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.0582,-2.7937,0;-3.0433,-2.6216,0;2.5444,3.5492,0;-4.9409,-1.9423,0;-4.4175,-4.8963,0;1.2132,2.441,0;-8.59,3.3886,0;-1.4629,-1.1481,0;-7.6045,3.5583,0;-6.619,3.7281,0;-5.6335,3.8979,0;-4.648,4.0676,0;-3.6625,4.2374,0;-2.6771,4.4072,0;-1.6916,4.577,0;-4.7664,-2.927,0;-4.592,-3.9116,0;-.412,3.0398,0;-10.2152,3.9873,0;0,2.0104,0;-2.7002,-3.5629,0;-9.9212,2.2804,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.5766,-4.0861,0;-.7061,4.7467,0;1.092,4.6171,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.6246,-3.0427,0;-3.0439,-2.1216,0;2.4595,4.0419,0;2.6293,3.0564,0;3.0372,3.634,0;-4.4486,-1.8551,0;-5.4333,-2.0296,0;-5.0282,-1.45,0;-3.9251,-4.8091,0;-4.9098,-4.9835,0;-4.3302,-5.3886,0;1.6824,2.2682,0;.744,2.6139,0;-8.6748,3.8813,0;-8.5051,2.8958,0;-.9927,-1.3182,0;-1.933,-.978,0;-7.6894,4.0511,0;-7.5196,3.0656,0;-6.7039,4.2208,0;-6.5341,3.2354,0;-5.7184,4.3906,0;-5.5486,3.4051,0;-4.7329,4.5604,0;-4.5631,3.5749,0;-3.7474,4.7302,0;-3.5777,3.7447,0;-2.7619,4.8999,0;-2.5922,3.9145,0;-1.7765,5.0697,0;-1.6067,4.0842,0;-5.2588,-3.0142,0;-4.0996,-3.8244,0;-10.4139,2.1956,0;.9521,-1.8113,0;2.9122,.4164,0;-5.7472,-4.5561,0;
Duplicates	DB00410
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00410.sdf