CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11302 (4799)

Formula C₂₆H₃₈O₇

MW 462.58

InChIKey RAKDXBHPGCOTQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.8812

PSA 99.13

MR 124.303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.57651

PM7_Total_Energy_ev -5774.26873

PM7_Electronic_Energy_ev -61346.90342

PM7_Dipole_Debye 2.37177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 409.47

PM7_COSMO_Volue_cubic_ang 581.54

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -4.134

PM7_Electronigativity_ev 4.134

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 1.7241682808716707

OPENEYE_Name [(1~{S},2~{S},3~{S},5~{S},8~{S},10~{S},14~{S})-2,14-diacetoxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate

SMILES C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(CC2O)C)OC(=O)C)OC(=O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)O)C1(C)C)C)C

InChI 1/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3

InChI_3D 1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1

AuxInfo 1/0/N:20,4,21,22,23,24,25,26,9,10,8,11,2,3,5,6,7,12,14,16,1,13,15,17,18,19,27,28,29,30,31,32,33/E:(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s2;;s9;;s1s11;s3;s3s9;;s8s15;s13s15;s1s15;s10s11s13;s2;s5;s6;s7;s18;s18;s19;d5;d6;d7;s12;s5s14;s6s16;s7s17;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;1.6812,-2.2553,0;-5.5518,-2.6575,0;-2.365,-3.1012,0;-5.624,.6197,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;2.6641,-2.4392,0;-5.3768,-3.6421,0;-1.757,-3.8951,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;1.0304,-3.0145,0;-6.4919,-2.3167,0;-3.3566,-3.2308,0;-3.7906,2.7426,0;1.349,-1.312,0;-4.7866,-2.0137,0;-1.9815,-2.1776,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-4.8846,-3.5546,0;-5.8691,-3.7295,0;-5.2894,-4.1344,0;-2.1539,-4.1991,0;-1.36,-3.591,0;-1.4529,-4.292,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.6265,3.2149,0;

Duplicates ChEBI11302

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.sdf

Formula	C₂₆H₃₈O₇
MW	462.58
InChIKey	RAKDXBHPGCOTQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.8812
PSA	99.13
MR	124.303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.57651
PM7_Total_Energy_ev	-5774.26873
PM7_Electronic_Energy_ev	-61346.90342
PM7_Dipole_Debye	2.37177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	409.47
PM7_COSMO_Volue_cubic_ang	581.54
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-4.134
PM7_Electronigativity_ev	4.134
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	1.7241682808716707
OPENEYE_Name	[(1~{S},2~{S},3~{S},5~{S},8~{S},10~{S},14~{S})-2,14-diacetoxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate
SMILES	C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(CC2O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)O)C1(C)C)C)C
InChI	1/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3
InChI_3D	1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1
AuxInfo	1/0/N:20,4,21,22,23,24,25,26,9,10,8,11,2,3,5,6,7,12,14,16,1,13,15,17,18,19,27,28,29,30,31,32,33/E:(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s2;;s9;;s1s11;s3;s3s9;;s8s15;s13s15;s1s15;s10s11s13;s2;s5;s6;s7;s18;s18;s19;d5;d6;d7;s12;s5s14;s6s16;s7s17;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;1.6812,-2.2553,0;-5.5518,-2.6575,0;-2.365,-3.1012,0;-5.624,.6197,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;2.6641,-2.4392,0;-5.3768,-3.6421,0;-1.757,-3.8951,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;1.0304,-3.0145,0;-6.4919,-2.3167,0;-3.3566,-3.2308,0;-3.7906,2.7426,0;1.349,-1.312,0;-4.7866,-2.0137,0;-1.9815,-2.1776,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-4.8846,-3.5546,0;-5.8691,-3.7295,0;-5.2894,-4.1344,0;-2.1539,-4.1991,0;-1.36,-3.591,0;-1.4529,-4.292,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.6265,3.2149,0;
Duplicates	ChEBI11302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/ChEBI11302.sdf