CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5627 (2401)

Formula C₂₇H₃₂O₁₀

MW 516.54

InChIKey DYNIRWNERRSOEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.74

logP 1.9844

PSA 145.03

MR 125.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.69829

PM7_Total_Energy_ev -6698.44226

PM7_Electronic_Energy_ev -69631.94182

PM7_Dipole_Debye 7.49325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 426.73

PM7_COSMO_Volue_cubic_ang 588.83

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.103

PM7_Global_Hardness_ev 4.5515

PM7_Global_Softness_ev 0.21970778864110732

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.137875

PM7_Electrophilicity_ev 2.8904504284301877

OPENEYE_Name methyl (~{Z})-3-[(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},13~{R},17~{S})-7-(3-furyl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.0^{2,4}.0^{2,8}.0^{13,17}]heptadecan-12-yl]prop-2-enoate

SMILES c1cocc1C2C3(CCC4C(C5(C(=O)C(OC5(C4(C36C(O6)C(=O)O2)C)O)(C)C)O)(C=CC(=O)OC)C)C

Canonical_SMILES COC(=O)/C=C[C@]1(C)[C@H]2CC[C@@]3([C@]4([C@@]2([C@]2([C@]1(O)C(=O)C(O2)(C)C)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C

InChI 1/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3

InChI_3D 1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1

AuxInfo 1/0/N:22,23,24,25,26,27,10,7,1,11,8,2,3,4,14,9,12,13,6,5,16,17,18,19,15,20,21,30,29,28,35,36,37,31,32,33,34/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;w7;s7;;s10;s4;s6;s10;s5;s5;s8s14s15;s11s12;s14;s13s18s19;s15s19;s16;s16;s17;s18;s19;;d5;d6;d9;s2s3;s6s12;s13s20;s16s21;s15;s21;s9s27;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.7634,-4.845,0;3.2538,-.3343,0;2.665,-6.9793,0;3.3605,-6.2608,0;2.9394,-7.9409,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.8652,-4.4056,0;5.459,-4.1265,0;2.8801,-4.578,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;4.0055,-3.4155,0;6.9109,-3.1497,0;6.1008,-4.8933,0;1.2568,-5.2316,0;2.5583,-1.0528,0;3.4091,-4.6998,0;4.1839,-9.1456,0;4.9359,-5.83,0;3.9494,.3842,0;2.2439,-8.6594,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;4.9905,-3.243,0;4.7487,-3.9372,0;4.1459,-2.4254,0;3.9094,-8.184,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.18,-6.8578,0;3.8455,-6.3824,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.2745,-3.2137,0;6.6319,-2.7348,0;7.19,-3.5645,0;7.3258,-2.8706,0;6.4842,-4.5724,0;5.7174,-5.2143,0;6.4217,-5.2767,0;1.07,-4.7678,0;1.4435,-5.6954,0;.793,-5.4184,0;2.1991,-.7051,0;2.9176,-1.4006,0;2.9061,-.6936,0;3.9016,-4.6136,0;2.9166,-4.786,0;3.4953,-5.1923,0;3.7031,-9.2828,0;4.6647,-9.0084,0;4.3212,-9.6264,0;4.7667,-3.4375,0;4.6097,-2.2386,0;

Duplicates ChEBI5627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.sdf

Formula	C₂₇H₃₂O₁₀
MW	516.54
InChIKey	DYNIRWNERRSOEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.74
logP	1.9844
PSA	145.03
MR	125.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.69829
PM7_Total_Energy_ev	-6698.44226
PM7_Electronic_Energy_ev	-69631.94182
PM7_Dipole_Debye	7.49325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	426.73
PM7_COSMO_Volue_cubic_ang	588.83
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.103
PM7_Global_Hardness_ev	4.5515
PM7_Global_Softness_ev	0.21970778864110732
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.137875
PM7_Electrophilicity_ev	2.8904504284301877
OPENEYE_Name	methyl (~{Z})-3-[(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},13~{R},17~{S})-7-(3-furyl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.0^{2,4}.0^{2,8}.0^{13,17}]heptadecan-12-yl]prop-2-enoate
SMILES	c1cocc1C2C3(CCC4C(C5(C(=O)C(OC5(C4(C36C(O6)C(=O)O2)C)O)(C)C)O)(C=CC(=O)OC)C)C
Canonical_SMILES	COC(=O)/C=C[C@]1(C)[C@H]2CC[C@@]3([C@]4([C@@]2([C@]2([C@]1(O)C(=O)C(O2)(C)C)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C
InChI	1/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3
InChI_3D	1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1
AuxInfo	1/0/N:22,23,24,25,26,27,10,7,1,11,8,2,3,4,14,9,12,13,6,5,16,17,18,19,15,20,21,30,29,28,35,36,37,31,32,33,34/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;w7;s7;;s10;s4;s6;s10;s5;s5;s8s14s15;s11s12;s14;s13s18s19;s15s19;s16;s16;s17;s18;s19;;d5;d6;d9;s2s3;s6s12;s13s20;s16s21;s15;s21;s9s27;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s35;s36;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.7634,-4.845,0;3.2538,-.3343,0;2.665,-6.9793,0;3.3605,-6.2608,0;2.9394,-7.9409,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.8652,-4.4056,0;5.459,-4.1265,0;2.8801,-4.578,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;4.0055,-3.4155,0;6.9109,-3.1497,0;6.1008,-4.8933,0;1.2568,-5.2316,0;2.5583,-1.0528,0;3.4091,-4.6998,0;4.1839,-9.1456,0;4.9359,-5.83,0;3.9494,.3842,0;2.2439,-8.6594,0;.5008,1.5426,0;2.2838,-.0912,0;3.8028,-2.2575,0;4.9905,-3.243,0;4.7487,-3.9372,0;4.1459,-2.4254,0;3.9094,-8.184,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.18,-6.8578,0;3.8455,-6.3824,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.2745,-3.2137,0;6.6319,-2.7348,0;7.19,-3.5645,0;7.3258,-2.8706,0;6.4842,-4.5724,0;5.7174,-5.2143,0;6.4217,-5.2767,0;1.07,-4.7678,0;1.4435,-5.6954,0;.793,-5.4184,0;2.1991,-.7051,0;2.9176,-1.4006,0;2.9061,-.6936,0;3.9016,-4.6136,0;2.9166,-4.786,0;3.4953,-5.1923,0;3.7031,-9.2828,0;4.6647,-9.0084,0;4.3212,-9.6264,0;4.7667,-3.4375,0;4.6097,-2.2386,0;
Duplicates	ChEBI5627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5627.sdf