CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188554 (102857)

Formula C₂₇H₄₀O₅

MW 444.61

InChIKey LOCDSBKFSVHNIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.8112

PSA 72.83

MR 123.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.72384

PM7_Total_Energy_ev -5333.89508

PM7_Electronic_Energy_ev -55293.43045

PM7_Dipole_Debye 5.34161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 420.87

PM7_COSMO_Volue_cubic_ang 556.22

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -5.367

PM7_Electronigativity_ev 5.367

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 3.1570242218325295

OPENEYE_Name [(4~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-13-hydroxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-1-oxo-4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-dodecahydro-3~{H}-phenanthro[2,1-e]isobenzofuran-4-yl] acetate

SMILES C12=C(COC1=O)C(CC3C2(C(CC4C3(CCC5C4(CCCC5(C)C)C)C)O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2[C@](C3=C1COC3=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3

InChI_3D 1S/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3/t17-,18-,19+,20-,21+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:22,26,27,24,25,23,6,7,10,8,9,11,12,5,4,2,13,14,16,15,17,1,3,21,19,20,18,29,31,28,30,32/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;s7;s6;;;s2s11;s7;s11;s12;s12;s1s15s17;s8s14s16;s9s15s16;s10s14;s4;s18;s19;s20;s21;s21;d3;d4;s3s5;s17;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:;-.309,-.9511,0;1,0,0;-1.5282,-2.8742,0;.5,-1.5388,0;-3.0366,4.6668,0;-3.9637,1.8136,0;-2.3675,3.9236,0;-3.2946,1.0705,0;-4.0148,4.4589,0;-1.9563,-.4158,0;-1.0292,2.4373,0;-1.2872,-1.159,0;-3.6547,2.7647,0;-1.6473,.5352,0;-2.0074,2.2294,0;-.3601,1.6942,0;-.6691,.7431,0;-2.6765,2.9726,0;-2.3164,1.2784,0;-4.3238,3.5078,0;-2.5185,-2.735,0;.309,.9511,0;-2.9855,2.0215,0;-1.3383,1.4863,0;-5.4012,2.1288,0;-5.869,4.3294,0;1.5878,.809,0;-1.1536,-3.8013,0;1.309,-.9511,0;.7173,3.0732,0;-.9126,-2.0862,0;.8346,-1.9104,0;.1654,-1.9104,0;-3.2239,5.1304,0;-2.6126,4.9317,0;-4.2715,1.4196,0;-4.4052,2.0483,0;-2.0597,4.3176,0;-1.926,3.6889,0;-3.1073,.6069,0;-3.7186,.8055,0;-4.5099,4.5285,0;-4.0322,4.9586,0;-2.2641,-.8098,0;-2.3978,-.1811,0;-1.2165,2.9009,0;-.6052,2.7023,0;-1.7112,-1.4239,0;-3.5002,3.2402,0;-1.3127,.1637,0;-1.8529,2.705,0;.0814,1.4595,0;-2.5881,-3.2301,0;-2.4489,-2.2399,0;-3.0136,-2.6654,0;.2051,1.4401,0;.413,.462,0;.7981,1.055,0;-2.51,1.867,0;-3.4611,2.176,0;-3.14,1.546,0;-1.4422,1.9754,0;-1.2343,.9972,0;-.8492,1.5902,0;-5.0072,1.821,0;-5.709,1.7348,0;-5.7952,2.4366,0;-5.6342,4.7709,0;-6.1037,3.8879,0;-6.3104,4.5641,0;1.2124,3.0036,0;

Duplicates ChEBI188554

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.sdf

Formula	C₂₇H₄₀O₅
MW	444.61
InChIKey	LOCDSBKFSVHNIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.8112
PSA	72.83
MR	123.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.72384
PM7_Total_Energy_ev	-5333.89508
PM7_Electronic_Energy_ev	-55293.43045
PM7_Dipole_Debye	5.34161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	420.87
PM7_COSMO_Volue_cubic_ang	556.22
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-5.367
PM7_Electronigativity_ev	5.367
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	3.1570242218325295
OPENEYE_Name	[(4~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-13-hydroxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-1-oxo-4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-dodecahydro-3~{H}-phenanthro[2,1-e]isobenzofuran-4-yl] acetate
SMILES	C12=C(COC1=O)C(CC3C2(C(CC4C3(CCC5C4(CCCC5(C)C)C)C)O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2[C@](C3=C1COC3=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3
InChI_3D	1S/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3/t17-,18-,19+,20-,21+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:22,26,27,24,25,23,6,7,10,8,9,11,12,5,4,2,13,14,16,15,17,1,3,21,19,20,18,29,31,28,30,32/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;s7;s6;;;s2s11;s7;s11;s12;s12;s1s15s17;s8s14s16;s9s15s16;s10s14;s4;s18;s19;s20;s21;s21;d3;d4;s3s5;s17;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;/rC:;-.309,-.9511,0;1,0,0;-1.5282,-2.8742,0;.5,-1.5388,0;-3.0366,4.6668,0;-3.9637,1.8136,0;-2.3675,3.9236,0;-3.2946,1.0705,0;-4.0148,4.4589,0;-1.9563,-.4158,0;-1.0292,2.4373,0;-1.2872,-1.159,0;-3.6547,2.7647,0;-1.6473,.5352,0;-2.0074,2.2294,0;-.3601,1.6942,0;-.6691,.7431,0;-2.6765,2.9726,0;-2.3164,1.2784,0;-4.3238,3.5078,0;-2.5185,-2.735,0;.309,.9511,0;-2.9855,2.0215,0;-1.3383,1.4863,0;-5.4012,2.1288,0;-5.869,4.3294,0;1.5878,.809,0;-1.1536,-3.8013,0;1.309,-.9511,0;.7173,3.0732,0;-.9126,-2.0862,0;.8346,-1.9104,0;.1654,-1.9104,0;-3.2239,5.1304,0;-2.6126,4.9317,0;-4.2715,1.4196,0;-4.4052,2.0483,0;-2.0597,4.3176,0;-1.926,3.6889,0;-3.1073,.6069,0;-3.7186,.8055,0;-4.5099,4.5285,0;-4.0322,4.9586,0;-2.2641,-.8098,0;-2.3978,-.1811,0;-1.2165,2.9009,0;-.6052,2.7023,0;-1.7112,-1.4239,0;-3.5002,3.2402,0;-1.3127,.1637,0;-1.8529,2.705,0;.0814,1.4595,0;-2.5881,-3.2301,0;-2.4489,-2.2399,0;-3.0136,-2.6654,0;.2051,1.4401,0;.413,.462,0;.7981,1.055,0;-2.51,1.867,0;-3.4611,2.176,0;-3.14,1.546,0;-1.4422,1.9754,0;-1.2343,.9972,0;-.8492,1.5902,0;-5.0072,1.821,0;-5.709,1.7348,0;-5.7952,2.4366,0;-5.6342,4.7709,0;-6.1037,3.8879,0;-6.3104,4.5641,0;1.2124,3.0036,0;
Duplicates	ChEBI188554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188554.sdf