CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6679 (2975)

Formula C₃₆H₅₂O₈

MW 612.8

InChIKey NEZVVESVXBEHTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 10

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.61

logP 4.5015

PSA 136.82

MR 169.809

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.95795

PM7_Total_Energy_ev -7484.18117

PM7_Electronic_Energy_ev -77962.28185

PM7_Dipole_Debye 4.02337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 639.67

PM7_COSMO_Volue_cubic_ang 774.89

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.0461784933171323

OPENEYE_Name [(1~{R},2~{S},4~{R},5~{S},6~{S},10~{S},11~{R},12~{R},14~{S},16~{R})-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl] (2~{E},4~{E},6~{E})-hexadeca-2,4,6-trienoate

SMILES C1=C(C(=O)C2(C1C3(C(C4C(C4(C)C)(CC3C)OC(=O)C=CC=CC=CCCCCCCCCC)C5C(C2O)(O5)CO)O)O)C

Canonical_SMILES CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O

InChI 1/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3

InChI_3D 1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1

AuxInfo 1/0/N:27,23,24,25,26,30,32,34,36,35,33,31,28,9,8,5,4,6,7,1,11,29,2,15,12,10,13,14,3,16,17,21,22,19,20,18,43,38,37,40,42,41,44,39/E:(4,5)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s4;w6;s5;w8;s7;;s1;;s13;s11;s13;;s3s12s17;s11s14;s12s13s15;s14s19;s16s17;s2;s15;s21;s21;;s9;s22;s27;s28;s30;s31;s32;s33;s34s35;d3;d10;s16s22;s17;s18;s20;s29;s10s19;s1;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;s43;/rC:;-.309,.9511,0;.5,1.5388,0;.2408,-7.2249,0;-.6666,-7.6453,0;.3304,-6.2289,0;1.2378,-5.8086,0;-1.4843,-7.0696,0;-2.3917,-7.49,0;1.3274,-4.8126,0;1.3956,-2.5597,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;3.2379,-.2014,0;2.2452,1.3024,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;3.1037,.7895,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.5358,-4.4826,0;-9.7512,-2.3095,0;-3.2094,-6.9144,0;3.8865,2.3547,0;-8.9334,-2.8851,0;-4.0271,-6.3388,0;-8.1157,-3.4607,0;-4.8448,-5.7632,0;-7.298,-4.0363,0;-5.6626,-5.1875,0;-6.4803,-4.6119,0;.5,2.5388,0;.5097,-4.237,0;4.029,.4103,0;1.6944,2.137,0;2.0318,.26,0;1.9713,-1.7419,0;4.3338,3.2491,0;2.2347,-4.3922,0;-.2939,-.4045,0;.6496,-7.5127,0;-.7114,-8.1433,0;-.0785,-5.9411,0;1.6466,-6.0964,0;-1.4395,-6.5717,0;-2.4365,-7.988,0;1.438,-3.0579,0;.9124,-2.6879,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;3.5725,-.573,0;2.5908,1.6638,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.175,-3.0628,0;-.7465,-2.2422,0;-.871,-2.9382,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;4.034,-4.4403,0;3.0376,-4.525,0;3.5781,-4.9808,0;-9.4634,-1.9006,0;-10.039,-2.7183,0;-10.16,-2.0217,0;-2.9216,-6.5055,0;-3.4972,-7.3233,0;3.4393,2.5784,0;4.3337,2.131,0;-9.2213,-3.2939,0;-8.6456,-2.4762,0;-3.7393,-5.9299,0;-4.3149,-6.7476,0;-8.4035,-3.8696,0;-7.8279,-3.0518,0;-4.557,-5.3543,0;-5.1327,-6.172,0;-7.5858,-4.4452,0;-7.0102,-3.6274,0;-5.3748,-4.7787,0;-5.9504,-5.5964,0;-6.7681,-5.0208,0;-6.1925,-4.2031,0;1.918,2.5842,0;2.5117,.4002,0;2.4692,-1.7867,0;4.0584,3.6664,0;

Duplicates ChEBI6679

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.sdf

Formula	C₃₆H₅₂O₈
MW	612.8
InChIKey	NEZVVESVXBEHTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	10
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.61
logP	4.5015
PSA	136.82
MR	169.809
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.95795
PM7_Total_Energy_ev	-7484.18117
PM7_Electronic_Energy_ev	-77962.28185
PM7_Dipole_Debye	4.02337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	639.67
PM7_COSMO_Volue_cubic_ang	774.89
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.0461784933171323
OPENEYE_Name	[(1~{R},2~{S},4~{R},5~{S},6~{S},10~{S},11~{R},12~{R},14~{S},16~{R})-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl] (2~{E},4~{E},6~{E})-hexadeca-2,4,6-trienoate
SMILES	C1=C(C(=O)C2(C1C3(C(C4C(C4(C)C)(CC3C)OC(=O)C=CC=CC=CCCCCCCCCC)C5C(C2O)(O5)CO)O)O)C
Canonical_SMILES	CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O
InChI	1/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3
InChI_3D	1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1
AuxInfo	1/0/N:27,23,24,25,26,30,32,34,36,35,33,31,28,9,8,5,4,6,7,1,11,29,2,15,12,10,13,14,3,16,17,21,22,19,20,18,43,38,37,40,42,41,44,39/E:(4,5)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s4;w6;s5;w8;s7;;s1;;s13;s11;s13;;s3s12s17;s11s14;s12s13s15;s14s19;s16s17;s2;s15;s21;s21;;s9;s22;s27;s28;s30;s31;s32;s33;s34s35;d3;d10;s16s22;s17;s18;s20;s29;s10s19;s1;s4;s5;s6;s7;s8;s9;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;s43;/rC:;-.309,.9511,0;.5,1.5388,0;.2408,-7.2249,0;-.6666,-7.6453,0;.3304,-6.2289,0;1.2378,-5.8086,0;-1.4843,-7.0696,0;-2.3917,-7.49,0;1.3274,-4.8126,0;1.3956,-2.5597,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;3.2379,-.2014,0;2.2452,1.3024,0;1.309,.9511,0;2.3916,-2.6493,0;1.5509,-.8346,0;3.3876,-2.7389,0;3.1037,.7895,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.5358,-4.4826,0;-9.7512,-2.3095,0;-3.2094,-6.9144,0;3.8865,2.3547,0;-8.9334,-2.8851,0;-4.0271,-6.3388,0;-8.1157,-3.4607,0;-4.8448,-5.7632,0;-7.298,-4.0363,0;-5.6626,-5.1875,0;-6.4803,-4.6119,0;.5,2.5388,0;.5097,-4.237,0;4.029,.4103,0;1.6944,2.137,0;2.0318,.26,0;1.9713,-1.7419,0;4.3338,3.2491,0;2.2347,-4.3922,0;-.2939,-.4045,0;.6496,-7.5127,0;-.7114,-8.1433,0;-.0785,-5.9411,0;1.6466,-6.0964,0;-1.4395,-6.5717,0;-2.4365,-7.988,0;1.438,-3.0579,0;.9124,-2.6879,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;3.5725,-.573,0;2.5908,1.6638,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.175,-3.0628,0;-.7465,-2.2422,0;-.871,-2.9382,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;4.034,-4.4403,0;3.0376,-4.525,0;3.5781,-4.9808,0;-9.4634,-1.9006,0;-10.039,-2.7183,0;-10.16,-2.0217,0;-2.9216,-6.5055,0;-3.4972,-7.3233,0;3.4393,2.5784,0;4.3337,2.131,0;-9.2213,-3.2939,0;-8.6456,-2.4762,0;-3.7393,-5.9299,0;-4.3149,-6.7476,0;-8.4035,-3.8696,0;-7.8279,-3.0518,0;-4.557,-5.3543,0;-5.1327,-6.172,0;-7.5858,-4.4452,0;-7.0102,-3.6274,0;-5.3748,-4.7787,0;-5.9504,-5.5964,0;-6.7681,-5.0208,0;-6.1925,-4.2031,0;1.918,2.5842,0;2.5117,.4002,0;2.4692,-1.7867,0;4.0584,3.6664,0;
Duplicates	ChEBI6679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6679.sdf