CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5760_s0 (2474)

Formula C₃₂H₅₄O₂

MW 470.78

InChIKey QSIMBUYUBYRBSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

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 10.2

logP 8.6771

PSA 26.3

MR 145.353

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.10337

PM7_Total_Energy_ev -5251.76539

PM7_Electronic_Energy_ev -60696.47337

PM7_Dipole_Debye 2.13311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 477.69

PM7_COSMO_Volue_cubic_ang 644.86

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 10.785

PM7_Global_Hardness_ev 5.3925

PM7_Global_Softness_ev 0.1854427445526194

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.348125

PM7_Electrophilicity_ev 1.7148168984700973

OPENEYE_Name [(2~{R})-2-[(3~{S},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{R},11~{b}~{S},13~{a}~{S},13~{b}~{S})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] acetate

SMILES C(=O)(C)OCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C

Canonical_SMILES CC(=O)OC[C@@H]([C@H]1CC[C@]2([C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CCCC1(C)C)C)C)C

InChI 1/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3

InChI_3D 1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21-,23+,24-,25-,26-,27-,29-,30+,31-,32-/m0/s1

AuxInfo 1/0/N:30,23,28,29,24,25,26,27,2,3,4,7,5,6,12,8,11,9,10,31,32,1,17,13,16,14,15,22,18,19,20,21,33,34/E:(3,4)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s5;s6;s7;s2;s5;s3;s4;s6;s7s13;s11s13s14;s8s15s16;s9s14;s10s15s20;s12s16;s1;s18;s19;s20;s21;s22;s22;;;s17s30s31;d1;s1s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;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;/rC:;-.9759,9.5942,0;-.9759,5.5942,0;-.9759,6.5942,0;-3.5739,4.0942,0;-3.5739,8.0942,0;-1.5055,2.5115,0;-.9759,8.5942,0;-3.5739,5.0942,0;-3.5739,7.0942,0;-1.0987,3.425,0;-1.8419,10.0942,0;-2.7079,3.5942,0;-1.8419,5.0942,0;-1.8419,7.0942,0;-2.7079,8.5942,0;-2.5,2.616,0;-1.8419,4.0942,0;-1.8419,8.0942,0;-2.7079,5.5942,0;-2.7079,6.5942,0;-2.7079,9.5942,0;-.5,-.866,0;-.2432,4.806,0;-1.8419,9.0942,0;-1.8419,6.0942,0;-2.7079,7.5942,0;-4.4313,9.2903,0;-3.3064,11.2386,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.8048,10.064,0;-.4835,9.5073,0;-.4835,5.681,0;-.8049,5.1243,0;-.8049,7.064,0;-.4835,6.5073,0;-3.7449,3.6243,0;-4.0663,4.181,0;-4.0663,8.0073,0;-3.7449,8.564,0;-1.0299,2.357,0;-1.6094,2.0224,0;-.4835,8.681,0;-.8048,8.1243,0;-4.0663,5.0073,0;-3.7449,5.564,0;-3.7449,6.6243,0;-4.0663,7.181,0;-.8048,3.8296,0;-.6657,3.175,0;-2.1633,10.4772,0;-1.5205,10.4772,0;-2.2511,3.3908,0;-2.2749,4.8442,0;-1.4089,7.3442,0;-2.2749,8.3442,0;-2.9973,2.5638,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.4466,5.2627,0;-.0398,4.3492,0;.2136,5.0093,0;-2.3419,9.0942,0;-1.3419,9.0942,0;-1.8419,9.5942,0;-2.0919,6.5272,0;-1.5919,5.6612,0;-1.4089,6.3442,0;-3.2079,7.5942,0;-2.2079,7.5942,0;-2.7079,8.0942,0;-4.3445,8.7979,0;-4.5181,9.7827,0;-4.9237,9.2035,0;-3.7763,11.0676,0;-2.8366,11.4096,0;-3.4775,11.7085,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI5760_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.sdf

Formula	C₃₂H₅₄O₂
MW	470.78
InChIKey	QSIMBUYUBYRBSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
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	10.2
logP	8.6771
PSA	26.3
MR	145.353
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.10337
PM7_Total_Energy_ev	-5251.76539
PM7_Electronic_Energy_ev	-60696.47337
PM7_Dipole_Debye	2.13311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	477.69
PM7_COSMO_Volue_cubic_ang	644.86
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	10.785
PM7_Global_Hardness_ev	5.3925
PM7_Global_Softness_ev	0.1854427445526194
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.348125
PM7_Electrophilicity_ev	1.7148168984700973
OPENEYE_Name	[(2~{R})-2-[(3~{S},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{R},11~{b}~{S},13~{a}~{S},13~{b}~{S})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] acetate
SMILES	C(=O)(C)OCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Canonical_SMILES	CC(=O)OC[C@@H]([C@H]1CC[C@]2([C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CCCC1(C)C)C)C)C
InChI	1/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3
InChI_3D	1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21-,23+,24-,25-,26-,27-,29-,30+,31-,32-/m0/s1
AuxInfo	1/0/N:30,23,28,29,24,25,26,27,2,3,4,7,5,6,12,8,11,9,10,31,32,1,17,13,16,14,15,22,18,19,20,21,33,34/E:(3,4)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s5;s6;s7;s2;s5;s3;s4;s6;s7s13;s11s13s14;s8s15s16;s9s14;s10s15s20;s12s16;s1;s18;s19;s20;s21;s22;s22;;;s17s30s31;d1;s1s31;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;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;/rC:;-.9759,9.5942,0;-.9759,5.5942,0;-.9759,6.5942,0;-3.5739,4.0942,0;-3.5739,8.0942,0;-1.5055,2.5115,0;-.9759,8.5942,0;-3.5739,5.0942,0;-3.5739,7.0942,0;-1.0987,3.425,0;-1.8419,10.0942,0;-2.7079,3.5942,0;-1.8419,5.0942,0;-1.8419,7.0942,0;-2.7079,8.5942,0;-2.5,2.616,0;-1.8419,4.0942,0;-1.8419,8.0942,0;-2.7079,5.5942,0;-2.7079,6.5942,0;-2.7079,9.5942,0;-.5,-.866,0;-.2432,4.806,0;-1.8419,9.0942,0;-1.8419,6.0942,0;-2.7079,7.5942,0;-4.4313,9.2903,0;-3.3064,11.2386,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.8048,10.064,0;-.4835,9.5073,0;-.4835,5.681,0;-.8049,5.1243,0;-.8049,7.064,0;-.4835,6.5073,0;-3.7449,3.6243,0;-4.0663,4.181,0;-4.0663,8.0073,0;-3.7449,8.564,0;-1.0299,2.357,0;-1.6094,2.0224,0;-.4835,8.681,0;-.8048,8.1243,0;-4.0663,5.0073,0;-3.7449,5.564,0;-3.7449,6.6243,0;-4.0663,7.181,0;-.8048,3.8296,0;-.6657,3.175,0;-2.1633,10.4772,0;-1.5205,10.4772,0;-2.2511,3.3908,0;-2.2749,4.8442,0;-1.4089,7.3442,0;-2.2749,8.3442,0;-2.9973,2.5638,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.4466,5.2627,0;-.0398,4.3492,0;.2136,5.0093,0;-2.3419,9.0942,0;-1.3419,9.0942,0;-1.8419,9.5942,0;-2.0919,6.5272,0;-1.5919,5.6612,0;-1.4089,6.3442,0;-3.2079,7.5942,0;-2.2079,7.5942,0;-2.7079,8.0942,0;-4.3445,8.7979,0;-4.5181,9.7827,0;-4.9237,9.2035,0;-3.7763,11.0676,0;-2.8366,11.4096,0;-3.4775,11.7085,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI5760_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5760_s0.sdf