CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14056 (11783)

Formula C₄₀H₆₈O₁₁

MW 724.97

InChIKey DANUORFCFTYTSZ-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.09

logP 5.7056

PSA 142.37

MR 193.552

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.41009

PM7_Total_Energy_ev -9081.94085

PM7_Electronic_Energy_ev -124732.17434

PM7_Dipole_Debye 6.55803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 617.33

PM7_COSMO_Volue_cubic_ang 933.54

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.844

PM7_Global_Hardness_ev 4.922

PM7_Global_Softness_ev 0.2031694433157253

PM7_Chemical_Potential_ev -4.032

PM7_Electronigativity_ev 4.032

PM7_Back_Donation_Energy_ev -1.2305

PM7_Electrophilicity_ev 1.651465258025193

OPENEYE_Name (2~{R})-2-[(2~{R},3~{S},6~{R})-6-[[(2~{S},4~{R},5~{R},6~{R},7~{R},9~{R})-2-[(2~{R},5~{S})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyl-tetrahydropyran-2-yl]propanoic acid

SMILES C(=O)(C(C1C(CCC(O1)CC2CC(C(C3(O2)C(CC(O3)(C4CCC(O4)(C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)C)C)OC)C)C)O

Canonical_SMILES CO[C@@H]1C[C@@H](C[C@H]2CC[C@@H]([C@@H](O2)[C@H](C(=O)O)C)C)O[C@@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C

InChI 1/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/f/h42H

InChI_3D 1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1

AuxInfo 1/1/N:28,29,31,30,32,36,33,34,35,37,2,4,3,5,6,7,38,9,8,39,10,11,13,12,14,40,15,21,22,20,17,16,23,18,19,1,24,25,27,26,50,41,48,49,51,45,42,46,43,44,47/E:(42,43)/F:28,29,31,30,32,36,33,34,35,37,2,4,3,5,6,7,38,9,8,39,10,11,13,12,14,40,15,21,22,20,17,16,23,18,19,1,24,25,27,26,50,48,41,49,51,45,42,46,43,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s2;s6;s6;s7;s8;;s3;s7;s11s17;s13;s9s15;s4;s9;s10;s5s19;s8s16;s14s15;s12;s10;s11;s12;s13;s14;s15;s24;s25;;;s21s22;s27;s1s23s36;d1;s17s19;s16s24;s18s27;s21s23;s22s26;s25s26;s1;s27;s39;s20s37;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s48;s49;s50;/rC:3.7,-7.0015,0;-.3824,-5.1818,0;5.3174,-1.3099,0;.1154,-4.3145,0;6.2716,-1.6141,0;12.6126,-.5354,0;9.1382,.3785,0;3.57,.5074,0;;.1148,-6.0495,0;11.7802,.0188,0;12.5546,-1.5337,0;8.184,.6827,0;2.6088,.8144,0;1.5163,.8746,0;5.3145,-.31,0;9.1412,-.6214,0;10.8807,-.4298,0;7.5979,-.1295,0;.5073,.8746,0;1.1206,-4.3148,0;.5073,-.869,0;1.12,-6.0498,0;6.8578,-.802,0;3.575,-.5016,0;2.0197,-.0049,0;11.6551,-1.9824,0;.4163,-7.7733,0;12.987,1.2861,0;14.2929,-1.3319,0;6.665,1.5516,0;3.3126,2.4166,0;1.2146,2.5984,0;8.1628,-1.9679,0;3.9474,-2.2115,0;3.1079,-5.7172,0;-1.3712,1.5612,0;.8139,-2.5919,0;10.4557,-3.2568,0;2.7618,-6.6554,0;4.4688,-6.362,0;8.1926,-.9391,0;6.2631,.0077,0;10.8136,-1.4327,0;1.628,-5.1825,0;1.5163,-.869,0;2.617,-.8182,0;3.8695,-7.9871,0;12.6991,-3.3869,0;9.7704,-3.985,0;-.4319,1.2179,0;-.7659,-5.5027,0;-.7656,-4.8606,0;5.2158,-1.7995,0;4.82,-1.2596,0;-.3547,-4.1442,0;.2019,-3.822,0;6.7056,-1.8624,0;6.0704,-2.0718,0;13.0989,-.6515,0;12.8123,-.077,0;9.2399,.8681,0;9.6357,.3281,0;3.6715,.997,0;4.0675,.4576,0;-.3822,-.3224,0;-.3831,.3213,0;-.3555,-6.2194,0;11.4831,.421,0;12.6972,-2.013,0;8.3852,1.1404,0;2.1746,1.0622,0;1.9866,1.0444,0;5.2071,.1783,0;9.2486,-1.1098,0;10.7395,.0498,0;7.225,.2037,0;.5945,1.3669,0;1.5898,-4.1422,0;.038,-1.0415,0;1.032,-6.542,0;.9089,-7.6871,0;-.0762,-7.8595,0;.5025,-8.2658,0;13.3491,.9413,0;12.6249,1.6309,0;13.3318,1.6482,0;14.2353,-.8353,0;14.3506,-1.8286,0;14.7896,-1.2743,0;6.4167,1.1176,0;6.9133,1.9856,0;6.231,1.7999,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;7.8296,-2.3408,0;8.4959,-1.5951,0;8.5356,-2.3011,0;4.4359,-2.1051,0;3.4589,-2.3179,0;4.0538,-2.7001,0;3.577,-5.8903,0;2.6388,-5.5442,0;3.2809,-5.2481,0;-1.1995,2.0308,0;-1.5428,1.0915,0;-1.8408,1.7328,0;1.3062,-2.5043,0;.3217,-2.6795,0;10.0916,-2.9141,0;10.8198,-3.5994,0;2.5888,-7.1246,0;4.3386,-8.1601,0;12.5007,-3.8459,0;9.2837,-3.8703,0;

Duplicates DB14056

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.sdf

Formula	C₄₀H₆₈O₁₁
MW	724.97
InChIKey	DANUORFCFTYTSZ-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.09
logP	5.7056
PSA	142.37
MR	193.552
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.41009
PM7_Total_Energy_ev	-9081.94085
PM7_Electronic_Energy_ev	-124732.17434
PM7_Dipole_Debye	6.55803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	617.33
PM7_COSMO_Volue_cubic_ang	933.54
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.844
PM7_Global_Hardness_ev	4.922
PM7_Global_Softness_ev	0.2031694433157253
PM7_Chemical_Potential_ev	-4.032
PM7_Electronigativity_ev	4.032
PM7_Back_Donation_Energy_ev	-1.2305
PM7_Electrophilicity_ev	1.651465258025193
OPENEYE_Name	(2~{R})-2-[(2~{R},3~{S},6~{R})-6-[[(2~{S},4~{R},5~{R},6~{R},7~{R},9~{R})-2-[(2~{R},5~{S})-5-[(2~{R},3~{S},5~{R})-5-[(2~{S},3~{S},5~{R},6~{R})-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyl-tetrahydropyran-2-yl]propanoic acid
SMILES	C(=O)(C(C1C(CCC(O1)CC2CC(C(C3(O2)C(CC(O3)(C4CCC(O4)(C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)C)C)OC)C)C)O
Canonical_SMILES	CO[C@@H]1C[C@@H](C[C@H]2CC[C@@H]([C@@H](O2)[C@H](C(=O)O)C)C)O[C@@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C
InChI	1/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/f/h42H
InChI_3D	1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1
AuxInfo	1/1/N:28,29,31,30,32,36,33,34,35,37,2,4,3,5,6,7,38,9,8,39,10,11,13,12,14,40,15,21,22,20,17,16,23,18,19,1,24,25,27,26,50,41,48,49,51,45,42,46,43,44,47/E:(42,43)/F:28,29,31,30,32,36,33,34,35,37,2,4,3,5,6,7,38,9,8,39,10,11,13,12,14,40,15,21,22,20,17,16,23,18,19,1,24,25,27,26,50,48,41,49,51,45,42,46,43,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;;s2;s6;s6;s7;s8;;s3;s7;s11s17;s13;s9s15;s4;s9;s10;s5s19;s8s16;s14s15;s12;s10;s11;s12;s13;s14;s15;s24;s25;;;s21s22;s27;s1s23s36;d1;s17s19;s16s24;s18s27;s21s23;s22s26;s25s26;s1;s27;s39;s20s37;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s48;s49;s50;/rC:3.7,-7.0015,0;-.3824,-5.1818,0;5.3174,-1.3099,0;.1154,-4.3145,0;6.2716,-1.6141,0;12.6126,-.5354,0;9.1382,.3785,0;3.57,.5074,0;;.1148,-6.0495,0;11.7802,.0188,0;12.5546,-1.5337,0;8.184,.6827,0;2.6088,.8144,0;1.5163,.8746,0;5.3145,-.31,0;9.1412,-.6214,0;10.8807,-.4298,0;7.5979,-.1295,0;.5073,.8746,0;1.1206,-4.3148,0;.5073,-.869,0;1.12,-6.0498,0;6.8578,-.802,0;3.575,-.5016,0;2.0197,-.0049,0;11.6551,-1.9824,0;.4163,-7.7733,0;12.987,1.2861,0;14.2929,-1.3319,0;6.665,1.5516,0;3.3126,2.4166,0;1.2146,2.5984,0;8.1628,-1.9679,0;3.9474,-2.2115,0;3.1079,-5.7172,0;-1.3712,1.5612,0;.8139,-2.5919,0;10.4557,-3.2568,0;2.7618,-6.6554,0;4.4688,-6.362,0;8.1926,-.9391,0;6.2631,.0077,0;10.8136,-1.4327,0;1.628,-5.1825,0;1.5163,-.869,0;2.617,-.8182,0;3.8695,-7.9871,0;12.6991,-3.3869,0;9.7704,-3.985,0;-.4319,1.2179,0;-.7659,-5.5027,0;-.7656,-4.8606,0;5.2158,-1.7995,0;4.82,-1.2596,0;-.3547,-4.1442,0;.2019,-3.822,0;6.7056,-1.8624,0;6.0704,-2.0718,0;13.0989,-.6515,0;12.8123,-.077,0;9.2399,.8681,0;9.6357,.3281,0;3.6715,.997,0;4.0675,.4576,0;-.3822,-.3224,0;-.3831,.3213,0;-.3555,-6.2194,0;11.4831,.421,0;12.6972,-2.013,0;8.3852,1.1404,0;2.1746,1.0622,0;1.9866,1.0444,0;5.2071,.1783,0;9.2486,-1.1098,0;10.7395,.0498,0;7.225,.2037,0;.5945,1.3669,0;1.5898,-4.1422,0;.038,-1.0415,0;1.032,-6.542,0;.9089,-7.6871,0;-.0762,-7.8595,0;.5025,-8.2658,0;13.3491,.9413,0;12.6249,1.6309,0;13.3318,1.6482,0;14.2353,-.8353,0;14.3506,-1.8286,0;14.7896,-1.2743,0;6.4167,1.1176,0;6.9133,1.9856,0;6.231,1.7999,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;.7221,2.5122,0;1.7071,2.6846,0;1.1284,3.0909,0;7.8296,-2.3408,0;8.4959,-1.5951,0;8.5356,-2.3011,0;4.4359,-2.1051,0;3.4589,-2.3179,0;4.0538,-2.7001,0;3.577,-5.8903,0;2.6388,-5.5442,0;3.2809,-5.2481,0;-1.1995,2.0308,0;-1.5428,1.0915,0;-1.8408,1.7328,0;1.3062,-2.5043,0;.3217,-2.6795,0;10.0916,-2.9141,0;10.8198,-3.5994,0;2.5888,-7.1246,0;4.3386,-8.1601,0;12.5007,-3.8459,0;9.2837,-3.8703,0;
Duplicates	DB14056
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14056.sdf