CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181871_s0 (97252)

Formula C₂₇H₃₄O₈

MW 486.56

InChIKey GOYZKWCPWBKPIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.5331

PSA 112.27

MR 124.773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.67644

PM7_Total_Energy_ev -6136.20436

PM7_Electronic_Energy_ev -64661.49849

PM7_Dipole_Debye 6.50172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 405.9

PM7_COSMO_Volue_cubic_ang 572.58

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 2.124258595691798

OPENEYE_Name methyl (2~{S})-2-[(1~{S},3~{S},7~{R},8~{S},9~{R},12~{R},13~{S})-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]-2-hydroxy-acetate

SMILES c1cocc1C2C3(CCC4C(=C)C3(CC(=O)O2)OC5C4(C(C(C(=O)C5)(C)C)C(C(=O)OC)O)C)C

Canonical_SMILES COC(=O)[C@H]([C@@H]1[C@@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@]3(C)[C@@H](OC(=O)C1)c1cocc1)O

InChI 1/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3

InChI_3D 1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,22-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:8,22,23,24,25,26,12,1,13,2,10,11,3,5,4,15,6,17,7,27,16,14,9,19,20,21,18,28,29,34,30,35,31,32,33/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5;;s6;s7;;s12;s4;s5s12;;s10;s5s11;s6s16;s13s14s18;s15s16s17;s19;s19;s20;s21;;s9s16;d6;d7;d9;s2s3;s7s14;s17s18;s27;s9s26;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;/rC:-6.3236,3.092,0;-6.8479,3.9435,0;-5.2747,4.3291,0;-5.3509,3.3304,0;-2.5443,.907,0;;-3.0422,3.5642,0;-1.5443,.9091,0;-1.0977,-3.5808,0;-.5013,.8937,0;-2.5373,2.6725,0;-4.067,.0264,0;-4.583,.9198,0;-4.5882,2.6837,0;-3.0415,.0317,0;-1.5422,-.867,0;-1.5211,.8993,0;-3.0521,1.7922,0;-.5203,-.8804,0;-4.0775,1.7978,0;-2.0416,.019,0;1.1174,-1.4972,0;-.7059,-1.863,0;-3.5749,2.6623,0;-2.934,-1.4864,0;-1.7099,-5.2011,0;-1.2593,-2.594,0;.9999,-.0113,0;-2.5362,4.4267,0;-.1622,-3.9343,0;-6.2045,4.7095,0;-4.0678,3.5698,0;-2.0367,1.7882,0;-2.2462,-2.7556,0;-1.8715,-4.2142,0;-6.5134,2.6294,0;-7.3466,3.9801,0;-4.8492,4.5918,0;-1.2934,.4766,0;-1.2952,1.3427,0;-.5843,1.3868,0;-.0298,1.06,0;-2.1519,2.991,0;-2.1564,2.3486,0;-3.9785,-.4657,0;-4.5365,-.1455,0;-4.9659,.5982,0;-4.9663,1.2409,0;-4.9722,2.3634,0;-3.0434,-.4683,0;-2.0139,-1.0327,0;-1.2745,.4643,0;1.2936,-1.0293,0;.9412,-1.9651,0;1.5853,-1.6735,0;-.2146,-1.9558,0;-1.1972,-1.7702,0;-.7987,-2.3543,0;-3.1426,2.411,0;-4.0071,2.9136,0;-3.3235,3.0945,0;-2.5039,-1.7413,0;-3.3641,-1.2314,0;-3.189,-1.9165,0;-2.2033,-5.2819,0;-1.2165,-5.1203,0;-1.6291,-5.6945,0;-.7659,-2.5132,0;-2.4229,-3.2234,0;

Duplicates ChEBI181871_s0;ChEBI182099_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.sdf

Formula	C₂₇H₃₄O₈
MW	486.56
InChIKey	GOYZKWCPWBKPIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.5331
PSA	112.27
MR	124.773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.67644
PM7_Total_Energy_ev	-6136.20436
PM7_Electronic_Energy_ev	-64661.49849
PM7_Dipole_Debye	6.50172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	405.9
PM7_COSMO_Volue_cubic_ang	572.58
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	2.124258595691798
OPENEYE_Name	methyl (2~{S})-2-[(1~{S},3~{S},7~{R},8~{S},9~{R},12~{R},13~{S})-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]-2-hydroxy-acetate
SMILES	c1cocc1C2C3(CCC4C(=C)C3(CC(=O)O2)OC5C4(C(C(C(=O)C5)(C)C)C(C(=O)OC)O)C)C
Canonical_SMILES	COC(=O)[C@H]([C@@H]1[C@@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@]3(C)[C@@H](OC(=O)C1)c1cocc1)O
InChI	1/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3
InChI_3D	1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,22-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:8,22,23,24,25,26,12,1,13,2,10,11,3,5,4,15,6,17,7,27,16,14,9,19,20,21,18,28,29,34,30,35,31,32,33/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5;;s6;s7;;s12;s4;s5s12;;s10;s5s11;s6s16;s13s14s18;s15s16s17;s19;s19;s20;s21;;s9s16;d6;d7;d9;s2s3;s7s14;s17s18;s27;s9s26;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;/rC:-6.3236,3.092,0;-6.8479,3.9435,0;-5.2747,4.3291,0;-5.3509,3.3304,0;-2.5443,.907,0;;-3.0422,3.5642,0;-1.5443,.9091,0;-1.0977,-3.5808,0;-.5013,.8937,0;-2.5373,2.6725,0;-4.067,.0264,0;-4.583,.9198,0;-4.5882,2.6837,0;-3.0415,.0317,0;-1.5422,-.867,0;-1.5211,.8993,0;-3.0521,1.7922,0;-.5203,-.8804,0;-4.0775,1.7978,0;-2.0416,.019,0;1.1174,-1.4972,0;-.7059,-1.863,0;-3.5749,2.6623,0;-2.934,-1.4864,0;-1.7099,-5.2011,0;-1.2593,-2.594,0;.9999,-.0113,0;-2.5362,4.4267,0;-.1622,-3.9343,0;-6.2045,4.7095,0;-4.0678,3.5698,0;-2.0367,1.7882,0;-2.2462,-2.7556,0;-1.8715,-4.2142,0;-6.5134,2.6294,0;-7.3466,3.9801,0;-4.8492,4.5918,0;-1.2934,.4766,0;-1.2952,1.3427,0;-.5843,1.3868,0;-.0298,1.06,0;-2.1519,2.991,0;-2.1564,2.3486,0;-3.9785,-.4657,0;-4.5365,-.1455,0;-4.9659,.5982,0;-4.9663,1.2409,0;-4.9722,2.3634,0;-3.0434,-.4683,0;-2.0139,-1.0327,0;-1.2745,.4643,0;1.2936,-1.0293,0;.9412,-1.9651,0;1.5853,-1.6735,0;-.2146,-1.9558,0;-1.1972,-1.7702,0;-.7987,-2.3543,0;-3.1426,2.411,0;-4.0071,2.9136,0;-3.3235,3.0945,0;-2.5039,-1.7413,0;-3.3641,-1.2314,0;-3.189,-1.9165,0;-2.2033,-5.2819,0;-1.2165,-5.1203,0;-1.6291,-5.6945,0;-.7659,-2.5132,0;-2.4229,-3.2234,0;
Duplicates	ChEBI181871_s0;ChEBI182099_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181871_s0.sdf