CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181965_s0 (97292)

Formula C₃₃H₄₈O₁₀

MW 604.74

InChIKey NDUFGVRVJKHNKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 5.0198

PSA 131.5

MR 159.36

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.39218

PM7_Total_Energy_ev -7656.14297

PM7_Electronic_Energy_ev -90965.80711

PM7_Dipole_Debye 3.01451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev 0.519

PM7_COSMO_Area_square_ang 536.65

PM7_COSMO_Volue_cubic_ang 761.38

PM7_Electron_Affinity_ev -0.519

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 9.864

PM7_Global_Hardness_ev 4.932

PM7_Global_Softness_ev 0.20275750202757503

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.233

PM7_Electrophilicity_ev 1.974307481751825

OPENEYE_Name [(1~{S},2~{S},3~{R},5~{S},8~{S},9~{R},10~{R},14~{S})-2,5,9,10-tetraacetoxy-8,12,15,15-tetramethyl-4-methylene-14-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] (2~{R})-2-methylbutanoate

SMILES C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(C(C2OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)CC)C

Canonical_SMILES CC[C@H](C(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@@]1([C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)(C)C)C)C

InChI 1/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3

InChI_3D 1S/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3/t16-,23+,24+,26+,27+,28+,29-,30+,33+/m1/s1

AuxInfo 1/0/N:30,31,22,4,24,26,23,25,27,28,29,32,11,12,10,33,2,3,6,8,5,7,15,17,1,14,16,19,13,18,9,20,21,35,37,34,36,38,40,42,39,41,43/E:(9,10)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s2;;s11;s1;s3;s3s11;;s10s16;s13;s14s16;s1s16;s12s14s18;s2;s5;s6;s7;s8;s20;s20;s21;;;s30;s9s31s32;d5;d6;d7;d8;d9;s5s13;s6s15;s7s18;s8s19;s9s17;s4;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-2.0305,-2.7985,0;-3.953,4.2546,0;1.6812,-2.2553,0;-1.0615,3.764,0;-1.446,-1.4526,0;-5.683,-1.9191,0;-5.624,.6197,0;;-.6716,.8195,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-4.607,5.0111,0;2.6641,-2.4392,0;-.9615,4.759,0;-1.0625,-.529,0;-2.741,1.2588,0;-2.7451,-.0244,0;-.8891,2.1864,0;-7.4772,-3.2535,0;-4.5235,-2.7287,0;-6.4926,-3.0786,0;-5.508,-2.9036,0;-2.9708,4.4427,0;1.0304,-3.0145,0;-.2498,3.1799,0;-.8379,-2.2465,0;-6.6231,-1.5783,0;-4.2811,3.31,0;1.349,-1.312,0;-1.9732,3.3531,0;-2.4375,-1.5822,0;-4.9178,-1.2753,0;-1.7134,-3.185,0;-2.5238,-2.8799,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-1.6547,1.6923,0;-3.3645,-1.1734,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-6.0257,2.1519,0;-4.2287,5.3381,0;-4.9852,4.6841,0;-4.934,5.3893,0;2.5721,-2.9307,0;2.7561,-1.9478,0;3.1556,-2.5312,0;-.464,4.709,0;-1.459,4.809,0;-.9115,5.2565,0;-.6007,-.7208,0;-1.5242,-.3373,0;-.8707,-.0673,0;-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;-.4476,1.9516,0;-1.3305,2.4212,0;-.6542,2.6278,0;-7.3897,-3.7458,0;-7.5647,-2.7612,0;-7.9695,-3.341,0;-4.6109,-2.2364,0;-4.436,-3.221,0;-4.0312,-2.6412,0;-6.4052,-3.5709,0;-6.5801,-2.5863,0;-5.4206,-3.3959,0;

Duplicates ChEBI181965_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.sdf

Formula	C₃₃H₄₈O₁₀
MW	604.74
InChIKey	NDUFGVRVJKHNKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	5.0198
PSA	131.5
MR	159.36
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.39218
PM7_Total_Energy_ev	-7656.14297
PM7_Electronic_Energy_ev	-90965.80711
PM7_Dipole_Debye	3.01451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	0.519
PM7_COSMO_Area_square_ang	536.65
PM7_COSMO_Volue_cubic_ang	761.38
PM7_Electron_Affinity_ev	-0.519
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	9.864
PM7_Global_Hardness_ev	4.932
PM7_Global_Softness_ev	0.20275750202757503
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.233
PM7_Electrophilicity_ev	1.974307481751825
OPENEYE_Name	[(1~{S},2~{S},3~{R},5~{S},8~{S},9~{R},10~{R},14~{S})-2,5,9,10-tetraacetoxy-8,12,15,15-tetramethyl-4-methylene-14-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] (2~{R})-2-methylbutanoate
SMILES	C12=C(CC(C(C1(C)C)C(C3C(=C)C(CCC3(C(C2OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C(C)CC)C
Canonical_SMILES	CC[C@H](C(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@@]1([C@H]([C@@H]2OC(=O)C)OC(=O)C)C)OC(=O)C)(C)C)C)C
InChI	1/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3
InChI_3D	1S/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3/t16-,23+,24+,26+,27+,28+,29-,30+,33+/m1/s1
AuxInfo	1/0/N:30,31,22,4,24,26,23,25,27,28,29,32,11,12,10,33,2,3,6,8,5,7,15,17,1,14,16,19,13,18,9,20,21,35,37,34,36,38,40,42,39,41,43/E:(9,10)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s2;;s11;s1;s3;s3s11;;s10s16;s13;s14s16;s1s16;s12s14s18;s2;s5;s6;s7;s8;s20;s20;s21;;;s30;s9s31s32;d5;d6;d7;d8;d9;s5s13;s6s15;s7s18;s8s19;s9s17;s4;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-2.0305,-2.7985,0;-3.953,4.2546,0;1.6812,-2.2553,0;-1.0615,3.764,0;-1.446,-1.4526,0;-5.683,-1.9191,0;-5.624,.6197,0;;-.6716,.8195,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-4.607,5.0111,0;2.6641,-2.4392,0;-.9615,4.759,0;-1.0625,-.529,0;-2.741,1.2588,0;-2.7451,-.0244,0;-.8891,2.1864,0;-7.4772,-3.2535,0;-4.5235,-2.7287,0;-6.4926,-3.0786,0;-5.508,-2.9036,0;-2.9708,4.4427,0;1.0304,-3.0145,0;-.2498,3.1799,0;-.8379,-2.2465,0;-6.6231,-1.5783,0;-4.2811,3.31,0;1.349,-1.312,0;-1.9732,3.3531,0;-2.4375,-1.5822,0;-4.9178,-1.2753,0;-1.7134,-3.185,0;-2.5238,-2.8799,0;-6.0062,.2974,0;-6.0071,.941,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.8502,2.3959,0;-2.1946,-.8359,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-5.562,-.4631,0;-1.6547,1.6923,0;-3.3645,-1.1734,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-6.0257,2.1519,0;-4.2287,5.3381,0;-4.9852,4.6841,0;-4.934,5.3893,0;2.5721,-2.9307,0;2.7561,-1.9478,0;3.1556,-2.5312,0;-.464,4.709,0;-1.459,4.809,0;-.9115,5.2565,0;-.6007,-.7208,0;-1.5242,-.3373,0;-.8707,-.0673,0;-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;-.4476,1.9516,0;-1.3305,2.4212,0;-.6542,2.6278,0;-7.3897,-3.7458,0;-7.5647,-2.7612,0;-7.9695,-3.341,0;-4.6109,-2.2364,0;-4.436,-3.221,0;-4.0312,-2.6412,0;-6.4052,-3.5709,0;-6.5801,-2.5863,0;-5.4206,-3.3959,0;
Duplicates	ChEBI181965_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181965_s0.sdf