CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187509_s0 (101929)

Formula C₃₃H₅₄O₂

MW 482.79

InChIKey BBSRNANRWHSVJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.64

logP 8.9857

PSA 26.3

MR 149.686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.60443

PM7_Total_Energy_ev -5374.48313

PM7_Electronic_Energy_ev -60318.09362

PM7_Dipole_Debye 1.83987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev 1.161

PM7_COSMO_Area_square_ang 509.3

PM7_COSMO_Volue_cubic_ang 674.03

PM7_Electron_Affinity_ev -1.161

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.021

PM7_Electronigativity_ev 4.021

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 1.5600579891933617

OPENEYE_Name [(1~{R},3~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-7,7,12,16-tetramethyl-15-[(~{E},1~{R})-1,4,5-trimethylhex-3-enyl]-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl] acetate

SMILES C(=C(C)C(C)C)CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1CC[C@@]23[C@@H](C1(C)C)CC[C@@H]1[C@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C/C=C(/C(C)C)C)C)C

InChI 1/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3

InChI_3D 1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+/t23-,25-,26-,27+,28-,30-,31+,32+,33-/m1/s1

AuxInfo 1/0/N:28,29,22,30,23,26,27,25,24,1,31,5,4,6,7,10,8,11,9,12,32,2,33,3,15,14,13,16,21,20,19,18,17,34,35/E:(1,2)(6,7)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s7;;s6;s9;;s4;s5;s6;s7;s9s12s13;s8s12s14s17;s10s13;s11s15s19;s14s16;s2;s3;s19;s20;s21;s21;;;;s1;s2s28s29;s15s30s31;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;s32;s33;/rC:6.423,5.2244,0;6.5276,6.2189,0;-1.5924,-1.8102,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;5.7186,6.8068,0;-1.9391,-2.7481,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;.22,-1.2688,0;7.0345,7.5391,0;7.8478,5.712,0;4.1892,5.3246,0;5.5094,4.8177,0;7.4412,6.6256,0;4.5958,4.4111,0;-2.2314,-1.0409,0;-.6068,-1.6414,0;6.8275,4.9305,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.492,.0893,0;6.0126,7.2112,0;5.4247,6.4023,0;5.3141,7.1007,0;-2.4081,-2.5748,0;-1.4702,-2.9215,0;-2.1125,-3.2171,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.6012,-1.5924,0;-.1613,-.9453,0;-.1036,-1.6501,0;6.5777,7.3358,0;7.4913,7.7425,0;6.8312,7.9959,0;8.3046,5.9153,0;7.3911,5.5087,0;8.0512,5.2552,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;5.7127,4.3609,0;5.3061,5.2745,0;7.898,6.8289,0;4.139,4.2077,0;

Duplicates ChEBI187509_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.sdf

Formula	C₃₃H₅₄O₂
MW	482.79
InChIKey	BBSRNANRWHSVJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.64
logP	8.9857
PSA	26.3
MR	149.686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.60443
PM7_Total_Energy_ev	-5374.48313
PM7_Electronic_Energy_ev	-60318.09362
PM7_Dipole_Debye	1.83987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	1.161
PM7_COSMO_Area_square_ang	509.3
PM7_COSMO_Volue_cubic_ang	674.03
PM7_Electron_Affinity_ev	-1.161
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.021
PM7_Electronigativity_ev	4.021
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	1.5600579891933617
OPENEYE_Name	[(1~{R},3~{S},6~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-7,7,12,16-tetramethyl-15-[(~{E},1~{R})-1,4,5-trimethylhex-3-enyl]-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl] acetate
SMILES	C(=C(C)C(C)C)CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@@]23[C@@H](C1(C)C)CC[C@@H]1[C@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C/C=C(/C(C)C)C)C)C
InChI	1/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3
InChI_3D	1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+/t23-,25-,26-,27+,28-,30-,31+,32+,33-/m1/s1
AuxInfo	1/0/N:28,29,22,30,23,26,27,25,24,1,31,5,4,6,7,10,8,11,9,12,32,2,33,3,15,14,13,16,21,20,19,18,17,34,35/E:(1,2)(6,7)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;;s7;;s6;s9;;s4;s5;s6;s7;s9s12s13;s8s12s14s17;s10s13;s11s15s19;s14s16;s2;s3;s19;s20;s21;s21;;;;s1;s2s28s29;s15s30s31;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;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;s32;s33;/rC:6.423,5.2244,0;6.5276,6.2189,0;-1.5924,-1.8102,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;5.7186,6.8068,0;-1.9391,-2.7481,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;.22,-1.2688,0;7.0345,7.5391,0;7.8478,5.712,0;4.1892,5.3246,0;5.5094,4.8177,0;7.4412,6.6256,0;4.5958,4.4111,0;-2.2314,-1.0409,0;-.6068,-1.6414,0;6.8275,4.9305,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.492,.0893,0;6.0126,7.2112,0;5.4247,6.4023,0;5.3141,7.1007,0;-2.4081,-2.5748,0;-1.4702,-2.9215,0;-2.1125,-3.2171,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.6012,-1.5924,0;-.1613,-.9453,0;-.1036,-1.6501,0;6.5777,7.3358,0;7.4913,7.7425,0;6.8312,7.9959,0;8.3046,5.9153,0;7.3911,5.5087,0;8.0512,5.2552,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;5.7127,4.3609,0;5.3061,5.2745,0;7.898,6.8289,0;4.139,4.2077,0;
Duplicates	ChEBI187509_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187509_s0.sdf