CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189358_s0_t1 (103601)

Formula C₃₉H₆₂O₆

MW 626.92

InChIKey FBTSDUHWTWFQGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.23

logP 8.6457

PSA 82.06

MR 182.442

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.0125

PM7_Total_Energy_ev -7398.99401

PM7_Electronic_Energy_ev -97269.13394

PM7_Dipole_Debye 4.21836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 581.47

PM7_COSMO_Volue_cubic_ang 848.79

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 1.9614049763033174

OPENEYE_Name [(1~{S},4~{S},5~{S},6~{R},11~{R},14~{S},16~{S},18~{R})-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0^{1,5}.0^{6,11}.0^{14,16}]nonadeca-2,12-dien-4-yl] hexadecanoate

SMILES C1=C2C(=O)C3(C=C(C(C3(C4C1COC(O4)(C)C)O)OC(=O)CCCCCCCCCCCCCCC)C)C(CC5C2C5(C)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@@H]1OC(C)(C)OC[C@H]1C=C(C3=O)[C@H]1[C@H](C[C@H]2C)C1(C)C)C

InChI 1/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27-28,30,32,34-35,42H,8-22,25H2,1-7H3

InChI_3D 1S/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27-28,30,32,34-35,42H,8-22,25H2,1-7H3/t27-,28-,30+,32+,34+,35-,38+,39-/m1/s1

AuxInfo 1/0/N:25,19,20,21,22,23,24,27,29,31,33,35,37,39,38,36,34,32,30,28,26,8,1,2,7,4,14,3,9,12,6,13,5,11,10,17,18,15,16,41,40,44,42,45,43/E:(4,5)(6,7)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;s3;;d1s5;s3;s4;s8;s9s12;s8;s2s5s14;s10s11s15;s12s13;;s4;s14;s17;s17;s18;s18;;s6;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;d5;d6;s7s18;s10s18;s16;s6s11;s1;s2;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s44;/rC:;-.309,4.0287,0;-.809,.5878,0;-1.309,4.0287,0;.964,2.8116,0;-3.118,2.2117,0;-1.4781,-.1554,0;-.4522,3.7844,0;1.357,1.8921,0;-1.118,1.5388,0;-1.618,3.0777,0;.5317,3.6059,0;1.2228,2.8831,0;-1.3532,3.3505,0;0,3.0777,0;-.809,2.4899,0;1.5032,3.8429,0;-2.7653,1.0036,0;-2.3376,5.4445,0;-2.3371,3.5291,0;1.4384,4.8408,0;3.2427,3.6513,0;-4.3105,.182,0;-3.381,1.7916,0;-10.618,15.202,0;-3.618,3.0777,0;-10.118,14.336,0;-4.118,3.9437,0;-9.618,13.47,0;-4.618,4.8097,0;-9.118,12.604,0;-5.118,5.6758,0;-8.618,11.7379,0;-5.618,6.5418,0;-8.118,10.8719,0;-6.118,7.4078,0;-7.618,10.0059,0;-6.618,8.2738,0;-7.118,9.1399,0;1.6219,3.5647,0;-3.618,1.3456,0;-2.4563,.0526,0;-2.0962,1.7468,0;0,1.9021,0;-2.118,2.2117,0;-.1545,-.4755,0;-.0151,4.4332,0;-.4045,.8817,0;-1.0541,-.4203,0;-1.6655,-.619,0;-.7978,4.1458,0;-.2153,4.2247,0;-1.4526,1.1673,0;-2.0748,3.2811,0;.2948,3.1656,0;1.7214,2.8457,0;-1.4203,3.846,0;-2.7421,5.1506,0;-1.9331,5.7384,0;-2.6315,5.849,0;-2.2479,4.0211,0;-2.4264,3.0371,0;-2.8291,3.6184,0;.9395,4.8084,0;1.9374,4.8732,0;1.406,5.3398,0;3.2974,4.1483,0;3.1879,3.1543,0;3.7397,3.5966,0;-4.5452,.6235,0;-4.7519,-.0527,0;-4.0757,-.2594,0;-2.987,2.0995,0;-3.775,1.4838,0;-3.6888,2.1856,0;-11.051,14.952,0;-10.185,15.452,0;-10.868,15.6351,0;-3.185,3.3277,0;-4.051,2.8277,0;-9.685,14.586,0;-10.551,14.086,0;-3.685,4.1937,0;-4.551,3.6937,0;-9.185,13.72,0;-10.051,13.22,0;-4.185,5.0597,0;-5.051,4.5597,0;-8.685,12.854,0;-9.551,12.354,0;-4.685,5.9258,0;-5.551,5.4258,0;-8.185,11.9879,0;-9.051,11.4879,0;-5.185,6.7918,0;-6.051,6.2918,0;-7.685,11.1219,0;-8.551,10.6219,0;-5.685,7.6578,0;-6.551,7.1578,0;-7.185,10.2559,0;-8.051,9.7559,0;-6.185,8.5238,0;-7.051,8.0238,0;-6.685,9.3899,0;-7.551,8.8899,0;.4568,2.1055,0;

Duplicates ChEBI189358_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.sdf

Formula	C₃₉H₆₂O₆
MW	626.92
InChIKey	FBTSDUHWTWFQGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.23
logP	8.6457
PSA	82.06
MR	182.442
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.0125
PM7_Total_Energy_ev	-7398.99401
PM7_Electronic_Energy_ev	-97269.13394
PM7_Dipole_Debye	4.21836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	581.47
PM7_COSMO_Volue_cubic_ang	848.79
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	1.9614049763033174
OPENEYE_Name	[(1~{S},4~{S},5~{S},6~{R},11~{R},14~{S},16~{S},18~{R})-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.0^{1,5}.0^{6,11}.0^{14,16}]nonadeca-2,12-dien-4-yl] hexadecanoate
SMILES	C1=C2C(=O)C3(C=C(C(C3(C4C1COC(O4)(C)C)O)OC(=O)CCCCCCCCCCCCCCC)C)C(CC5C2C5(C)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@@H]1OC(C)(C)OC[C@H]1C=C(C3=O)[C@H]1[C@H](C[C@H]2C)C1(C)C)C
InChI	1/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27-28,30,32,34-35,42H,8-22,25H2,1-7H3
InChI_3D	1S/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27-28,30,32,34-35,42H,8-22,25H2,1-7H3/t27-,28-,30+,32+,34+,35-,38+,39-/m1/s1
AuxInfo	1/0/N:25,19,20,21,22,23,24,27,29,31,33,35,37,39,38,36,34,32,30,28,26,8,1,2,7,4,14,3,9,12,6,13,5,11,10,17,18,15,16,41,40,44,42,45,43/E:(4,5)(6,7)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;s3;;d1s5;s3;s4;s8;s9s12;s8;s2s5s14;s10s11s15;s12s13;;s4;s14;s17;s17;s18;s18;;s6;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;d5;d6;s7s18;s10s18;s16;s6s11;s1;s2;s3;s7;s7;s8;s8;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s44;/rC:;-.309,4.0287,0;-.809,.5878,0;-1.309,4.0287,0;.964,2.8116,0;-3.118,2.2117,0;-1.4781,-.1554,0;-.4522,3.7844,0;1.357,1.8921,0;-1.118,1.5388,0;-1.618,3.0777,0;.5317,3.6059,0;1.2228,2.8831,0;-1.3532,3.3505,0;0,3.0777,0;-.809,2.4899,0;1.5032,3.8429,0;-2.7653,1.0036,0;-2.3376,5.4445,0;-2.3371,3.5291,0;1.4384,4.8408,0;3.2427,3.6513,0;-4.3105,.182,0;-3.381,1.7916,0;-10.618,15.202,0;-3.618,3.0777,0;-10.118,14.336,0;-4.118,3.9437,0;-9.618,13.47,0;-4.618,4.8097,0;-9.118,12.604,0;-5.118,5.6758,0;-8.618,11.7379,0;-5.618,6.5418,0;-8.118,10.8719,0;-6.118,7.4078,0;-7.618,10.0059,0;-6.618,8.2738,0;-7.118,9.1399,0;1.6219,3.5647,0;-3.618,1.3456,0;-2.4563,.0526,0;-2.0962,1.7468,0;0,1.9021,0;-2.118,2.2117,0;-.1545,-.4755,0;-.0151,4.4332,0;-.4045,.8817,0;-1.0541,-.4203,0;-1.6655,-.619,0;-.7978,4.1458,0;-.2153,4.2247,0;-1.4526,1.1673,0;-2.0748,3.2811,0;.2948,3.1656,0;1.7214,2.8457,0;-1.4203,3.846,0;-2.7421,5.1506,0;-1.9331,5.7384,0;-2.6315,5.849,0;-2.2479,4.0211,0;-2.4264,3.0371,0;-2.8291,3.6184,0;.9395,4.8084,0;1.9374,4.8732,0;1.406,5.3398,0;3.2974,4.1483,0;3.1879,3.1543,0;3.7397,3.5966,0;-4.5452,.6235,0;-4.7519,-.0527,0;-4.0757,-.2594,0;-2.987,2.0995,0;-3.775,1.4838,0;-3.6888,2.1856,0;-11.051,14.952,0;-10.185,15.452,0;-10.868,15.6351,0;-3.185,3.3277,0;-4.051,2.8277,0;-9.685,14.586,0;-10.551,14.086,0;-3.685,4.1937,0;-4.551,3.6937,0;-9.185,13.72,0;-10.051,13.22,0;-4.185,5.0597,0;-5.051,4.5597,0;-8.685,12.854,0;-9.551,12.354,0;-4.685,5.9258,0;-5.551,5.4258,0;-8.185,11.9879,0;-9.051,11.4879,0;-5.185,6.7918,0;-6.051,6.2918,0;-7.685,11.1219,0;-8.551,10.6219,0;-5.685,7.6578,0;-6.551,7.1578,0;-7.185,10.2559,0;-8.051,9.7559,0;-6.185,8.5238,0;-7.051,8.0238,0;-6.685,9.3899,0;-7.551,8.8899,0;.4568,2.1055,0;
Duplicates	ChEBI189358_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189358_s0_t1.sdf