CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37779 (12159)

Formula C₃₇H₅₈O₁₀

MW 662.86

InChIKey IGLQSEIGKREACI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 112

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.49

logP 3.6922

PSA 144.14

MR 172.109

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.0151

PM7_Total_Energy_ev -8281.54249

PM7_Electronic_Energy_ev -100154.96799

PM7_Dipole_Debye 7.9177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev 1.099

PM7_COSMO_Area_square_ang 586.2

PM7_COSMO_Volue_cubic_ang 811.85

PM7_Electron_Affinity_ev -1.099

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 10.56

PM7_Global_Hardness_ev 5.28

PM7_Global_Softness_ev 0.1893939393939394

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.32

PM7_Electrophilicity_ev 1.6553750946969696

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-2-[[(1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-2-hydroxy-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy]tetrahydropyran-3-yl] acetate

SMILES C(=O)(C)OC1C(C(COC1OC2CCC34CC35CCC6(C7C(CC8C(OC7(O8)C(C6(C5CCC4C2(C)C)C)O)C(C)(C)O)C)C)O)O

Canonical_SMILES CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C

InChI 1/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3

InChI_3D 1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1

AuxInfo 1/0/N:30,29,33,34,35,36,31,32,3,2,4,5,7,6,8,10,9,14,1,17,15,12,11,16,18,19,13,21,22,20,27,37,25,26,24,23,28,38,42,43,44,45,39,46,47,40,41/E:(3,4)(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;;s2;s3;;s8s13;s8;s4;s10;s17;s18;;s15;s19;s6s9s11;s5s9s12s23;s7s13;s11s20s25;s12s16;s13s20;s1;s14;s25;s26;s27;s27;;;s21s35s36;d1;s10s22;s15s28;s21s28;s17;s18;s20;s37;s1s19;s16s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;s43;s44;s45;/rC:2.4945,-.0965,0;6.0906,12.1189,0;6.0248,13.1168,0;2.423,2.876,0;3.291,3.3726,0;5.0269,4.3657,0;5.8949,4.8623,0;8.2297,7.2268,0;4.159,3.8692,0;-.8675,1.5027,0;5.2594,11.563,0;5.1277,13.5587,0;6.6446,6.5285,0;7.6387,6.4201,0;7.8266,8.1419,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;6.1108,9.9464,0;7.7607,9.1398,0;.8675,1.5027,0;4.1629,4.8691,0;3.2949,4.3726,0;5.8989,5.8623,0;5.3252,10.5652,0;5.0619,14.5565,0;5.7651,9.0081,0;3.4795,.0762,0;7.3593,5.4599,0;5.0309,5.3657,0;4.494,10.0093,0;5.3413,15.5167,0;6.8015,14.3667,0;9.5728,8.2571,0;9.4411,10.2528,0;9.5069,9.255,0;2.1516,-1.0358,0;0,2.0104,0;6.2311,8.1233,0;6.7629,9.0739,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.644,10.7924,0;10.5048,9.3208,0;1.8525,.6702,0;1.2132,2.441,0;6.5762,12.238,0;6.2922,11.6614,0;6.1645,13.5969,0;6.5218,13.0626,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;5.3468,3.9815,0;4.704,3.984,0;6.3877,4.9472,0;6.0641,4.3918,0;8.6453,7.5048,0;8.5756,6.8658,0;4.651,3.7804,0;3.9861,3.4,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.8108,11.784,0;5.1606,13.0598,0;6.4431,6.9861,0;8.0873,6.1991,0;8.3122,8.261,0;1.0669,3.4681,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;6.5593,9.7255,0;7.7278,9.6387,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;7.8394,5.3202,0;6.8792,5.5996,0;7.2196,4.9798,0;5.2792,4.9317,0;4.7826,5.7997,0;4.5969,5.1174,0;4.7719,9.5936,0;4.216,10.4249,0;4.0783,9.7313,0;4.8612,15.6564,0;5.8214,15.377,0;5.481,15.9968,0;6.8558,14.8638,0;6.7473,13.8697,0;7.2986,14.3125,0;9.0738,8.2242,0;10.0717,8.29,0;9.6057,7.7582,0;9.94,10.2857,0;8.9422,10.2199,0;9.4082,10.7517,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.1436,10.773,0;10.7827,8.9052,0;

Duplicates ChEBI37779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.sdf

Formula	C₃₇H₅₈O₁₀
MW	662.86
InChIKey	IGLQSEIGKREACI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	112
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.49
logP	3.6922
PSA	144.14
MR	172.109
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.0151
PM7_Total_Energy_ev	-8281.54249
PM7_Electronic_Energy_ev	-100154.96799
PM7_Dipole_Debye	7.9177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	1.099
PM7_COSMO_Area_square_ang	586.2
PM7_COSMO_Volue_cubic_ang	811.85
PM7_Electron_Affinity_ev	-1.099
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	10.56
PM7_Global_Hardness_ev	5.28
PM7_Global_Softness_ev	0.1893939393939394
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.32
PM7_Electrophilicity_ev	1.6553750946969696
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-2-[[(1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-2-hydroxy-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy]tetrahydropyran-3-yl] acetate
SMILES	C(=O)(C)OC1C(C(COC1OC2CCC34CC35CCC6(C7C(CC8C(OC7(O8)C(C6(C5CCC4C2(C)C)C)O)C(C)(C)O)C)C)O)O
Canonical_SMILES	CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C
InChI	1/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3
InChI_3D	1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
AuxInfo	1/0/N:30,29,33,34,35,36,31,32,3,2,4,5,7,6,8,10,9,14,1,17,15,12,11,16,18,19,13,21,22,20,27,37,25,26,24,23,28,38,42,43,44,45,39,46,47,40,41/E:(3,4)(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;;s2;s3;;s8s13;s8;s4;s10;s17;s18;;s15;s19;s6s9s11;s5s9s12s23;s7s13;s11s20s25;s12s16;s13s20;s1;s14;s25;s26;s27;s27;;;s21s35s36;d1;s10s22;s15s28;s21s28;s17;s18;s20;s37;s1s19;s16s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s42;s43;s44;s45;/rC:2.4945,-.0965,0;6.0906,12.1189,0;6.0248,13.1168,0;2.423,2.876,0;3.291,3.3726,0;5.0269,4.3657,0;5.8949,4.8623,0;8.2297,7.2268,0;4.159,3.8692,0;-.8675,1.5027,0;5.2594,11.563,0;5.1277,13.5587,0;6.6446,6.5285,0;7.6387,6.4201,0;7.8266,8.1419,0;1.5589,3.3794,0;-.8675,.4975,0;;.8675,.4975,0;6.1108,9.9464,0;7.7607,9.1398,0;.8675,1.5027,0;4.1629,4.8691,0;3.2949,4.3726,0;5.8989,5.8623,0;5.3252,10.5652,0;5.0619,14.5565,0;5.7651,9.0081,0;3.4795,.0762,0;7.3593,5.4599,0;5.0309,5.3657,0;4.494,10.0093,0;5.3413,15.5167,0;6.8015,14.3667,0;9.5728,8.2571,0;9.4411,10.2528,0;9.5069,9.255,0;2.1516,-1.0358,0;0,2.0104,0;6.2311,8.1233,0;6.7629,9.0739,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.644,10.7924,0;10.5048,9.3208,0;1.8525,.6702,0;1.2132,2.441,0;6.5762,12.238,0;6.2922,11.6614,0;6.1645,13.5969,0;6.5218,13.0626,0;2.7429,2.4917,0;2.1001,2.4942,0;3.7837,3.4575,0;3.4601,2.9021,0;5.3468,3.9815,0;4.704,3.984,0;6.3877,4.9472,0;6.0641,4.3918,0;8.6453,7.5048,0;8.5756,6.8658,0;4.651,3.7804,0;3.9861,3.4,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.8108,11.784,0;5.1606,13.0598,0;6.4431,6.9861,0;8.0873,6.1991,0;8.3122,8.261,0;1.0669,3.4681,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;6.5593,9.7255,0;7.7278,9.6387,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;7.8394,5.3202,0;6.8792,5.5996,0;7.2196,4.9798,0;5.2792,4.9317,0;4.7826,5.7997,0;4.5969,5.1174,0;4.7719,9.5936,0;4.216,10.4249,0;4.0783,9.7313,0;4.8612,15.6564,0;5.8214,15.377,0;5.481,15.9968,0;6.8558,14.8638,0;6.7473,13.8697,0;7.2986,14.3125,0;9.0738,8.2242,0;10.0717,8.29,0;9.6057,7.7582,0;9.94,10.2857,0;8.9422,10.2199,0;9.4082,10.7517,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.1436,10.773,0;10.7827,8.9052,0;
Duplicates	ChEBI37779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37779.sdf