CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2364 (562)

Formula C₃₆H₅₄O₁₀

MW 646.82

InChIKey CJHYXUPCGHKJOO-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 3.5732

PSA 162.98

MR 168.468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.58291

PM7_Total_Energy_ev -8104.34865

PM7_Electronic_Energy_ev -92663.91728

PM7_Dipole_Debye 5.42882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 590.5

PM7_COSMO_Volue_cubic_ang 794

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.6190977855960265

OPENEYE_Name (1~{S},3~{R},6~{S},7~{S},8~{R},11~{S},12~{S},15~{R},16~{R})-7,12,16-trimethyl-15-[(1~{S})-1-[(2~{S})-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

SMILES C1=C(C(=O)OC(C1)C(C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C(=O)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/f/h42H

InChI_3D 1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1

AuxInfo 1/1/N:30,34,33,32,31,1,5,7,6,8,9,12,10,13,11,35,14,2,36,17,22,23,16,15,18,20,19,21,3,24,4,29,28,25,26,27,45,43,42,44,37,38,41,39,40,46/E:(42,43)/F:30,34,33,32,31,1,5,7,6,8,9,12,10,13,11,35,14,2,36,17,22,23,16,15,18,20,19,21,3,24,4,29,28,25,26,27,45,43,42,44,37,41,38,39,40,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;;;s9;;s8;s11;;s6;s7;s8;s9;;s19;s19;s5;s20;s21;s4s15s18;s10s14s15;s11s14s16s26;s12s16;s13s17s28;s2;s25;s28;s29;;s23;s17s22s34;d3;d4;s3s22;s23s24;s4;s19;s20;s21;s35;s18s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.1232,10.285,0;.8675,.4975,0;-.9286,7.289,0;-1.1785,6.3157,0;-1.4221,3.1895,0;1.9774,8.1033,0;1.7296,7.1272,0;1.231,5.1904,0;-1.5925,4.1786,0;.9802,4.2171,0;1.4794,6.1629,0;.0337,7.5606,0;-.4535,5.615,0;-.4289,3.046,0;1.2572,8.8111,0;5.0594,11.1608,0;5.496,10.2611,0;4.0624,11.2383,0;.8675,1.5027,0;4.9298,9.4305,0;3.4962,10.4078,0;.2897,8.5429,0;.7559,6.8621,0;.5121,5.8858,0;-.7046,4.6462,0;.0146,3.9463,0;-1.7328,-.0038,0;-1.4548,8.6824,0;-2.0765,5.7327,0;.2612,4.9154,0;2.1516,2.0953,0;4.5048,7.7329,0;1.2132,2.441,0;-1.735,2.0001,0;-.7865,10.7003,0;0,2.0104,0;3.9271,9.4996,0;.9377,10.8651,0;4.8867,12.9023,0;6.9148,11.2855,0;2.4679,11.9595,0;4.262,6.7629,0;2.6821,9.8271,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.4272,7.3269,0;-.9783,7.7865,0;-1.4592,5.9019,0;-1.6343,6.5213,0;-1.4415,2.6899,0;-1.9211,3.1566,0;2.26,8.5158,0;2.433,7.8973,0;2.2281,7.0887,0;1.7767,6.6294,0;1.5119,5.604,0;1.6866,4.9845,0;-2.0737,4.0427,0;-1.778,4.6429,0;1.4787,4.1787,0;1.0293,3.7195,0;1.884,6.4567,0;1.6985,5.7134,0;-.3234,7.9105,0;-.331,6.0998,0;-.5517,2.5614,0;1.0421,9.2624,0;5.5406,11.2967,0;5.8543,9.9124,0;4.1867,11.7227,0;1.3597,1.4149,0;5.386,9.2258,0;3.139,10.7576,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.4946,8.184,0;-1.4149,9.1808,0;-1.9532,8.7222,0;-2.3869,5.3408,0;-1.766,6.1247,0;-2.4684,6.0431,0;.7458,4.7921,0;-.2233,5.0387,0;.3845,5.4,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;4.9899,7.6115,0;4.0198,7.8544,0;1.3861,2.9102,0;.8901,11.3628,0;5.2929,13.1938,0;7.371,11.0808,0;2.4186,12.4571,0;4.6213,6.4152,0;

Duplicates ChEBI2364

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.sdf

Formula	C₃₆H₅₄O₁₀
MW	646.82
InChIKey	CJHYXUPCGHKJOO-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	3.5732
PSA	162.98
MR	168.468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.58291
PM7_Total_Energy_ev	-8104.34865
PM7_Electronic_Energy_ev	-92663.91728
PM7_Dipole_Debye	5.42882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	590.5
PM7_COSMO_Volue_cubic_ang	794
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.6190977855960265
OPENEYE_Name	(1~{S},3~{R},6~{S},7~{S},8~{R},11~{S},12~{S},15~{R},16~{R})-7,12,16-trimethyl-15-[(1~{S})-1-[(2~{S})-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid
SMILES	C1=C(C(=O)OC(C1)C(C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C(=O)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/f/h42H
InChI_3D	1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1
AuxInfo	1/1/N:30,34,33,32,31,1,5,7,6,8,9,12,10,13,11,35,14,2,36,17,22,23,16,15,18,20,19,21,3,24,4,29,28,25,26,27,45,43,42,44,37,38,41,39,40,46/E:(42,43)/F:30,34,33,32,31,1,5,7,6,8,9,12,10,13,11,35,14,2,36,17,22,23,16,15,18,20,19,21,3,24,4,29,28,25,26,27,45,43,42,44,37,41,38,39,40,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;;;s9;;s8;s11;;s6;s7;s8;s9;;s19;s19;s5;s20;s21;s4s15s18;s10s14s15;s11s14s16s26;s12s16;s13s17s28;s2;s25;s28;s29;;s23;s17s22s34;d3;d4;s3s22;s23s24;s4;s19;s20;s21;s35;s18s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.1232,10.285,0;.8675,.4975,0;-.9286,7.289,0;-1.1785,6.3157,0;-1.4221,3.1895,0;1.9774,8.1033,0;1.7296,7.1272,0;1.231,5.1904,0;-1.5925,4.1786,0;.9802,4.2171,0;1.4794,6.1629,0;.0337,7.5606,0;-.4535,5.615,0;-.4289,3.046,0;1.2572,8.8111,0;5.0594,11.1608,0;5.496,10.2611,0;4.0624,11.2383,0;.8675,1.5027,0;4.9298,9.4305,0;3.4962,10.4078,0;.2897,8.5429,0;.7559,6.8621,0;.5121,5.8858,0;-.7046,4.6462,0;.0146,3.9463,0;-1.7328,-.0038,0;-1.4548,8.6824,0;-2.0765,5.7327,0;.2612,4.9154,0;2.1516,2.0953,0;4.5048,7.7329,0;1.2132,2.441,0;-1.735,2.0001,0;-.7865,10.7003,0;0,2.0104,0;3.9271,9.4996,0;.9377,10.8651,0;4.8867,12.9023,0;6.9148,11.2855,0;2.4679,11.9595,0;4.262,6.7629,0;2.6821,9.8271,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.4272,7.3269,0;-.9783,7.7865,0;-1.4592,5.9019,0;-1.6343,6.5213,0;-1.4415,2.6899,0;-1.9211,3.1566,0;2.26,8.5158,0;2.433,7.8973,0;2.2281,7.0887,0;1.7767,6.6294,0;1.5119,5.604,0;1.6866,4.9845,0;-2.0737,4.0427,0;-1.778,4.6429,0;1.4787,4.1787,0;1.0293,3.7195,0;1.884,6.4567,0;1.6985,5.7134,0;-.3234,7.9105,0;-.331,6.0998,0;-.5517,2.5614,0;1.0421,9.2624,0;5.5406,11.2967,0;5.8543,9.9124,0;4.1867,11.7227,0;1.3597,1.4149,0;5.386,9.2258,0;3.139,10.7576,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.4946,8.184,0;-1.4149,9.1808,0;-1.9532,8.7222,0;-2.3869,5.3408,0;-1.766,6.1247,0;-2.4684,6.0431,0;.7458,4.7921,0;-.2233,5.0387,0;.3845,5.4,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;4.9899,7.6115,0;4.0198,7.8544,0;1.3861,2.9102,0;.8901,11.3628,0;5.2929,13.1938,0;7.371,11.0808,0;2.4186,12.4571,0;4.6213,6.4152,0;
Duplicates	ChEBI2364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2364.sdf