CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191397 (2533714)

Formula C₂₅H₃₈O₄

MW 402.57

InChIKey JATZQTKLRUQDOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.2404

PSA 66.76

MR 113.814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.05615

PM7_Total_Energy_ev -4765.57011

PM7_Electronic_Energy_ev -48128.24029

PM7_Dipole_Debye 7.15021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 377.07

PM7_COSMO_Volue_cubic_ang 505.22

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 3.0069610379090617

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

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

Canonical_SMILES O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(C2=C1COC2=O)C)O)(C)CCCC4(C)C

InChI 1/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3

InChI_3D 1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1

AuxInfo 1/0/N:24,25,22,23,21,5,6,9,7,8,10,11,4,2,12,13,15,14,16,1,3,20,18,19,17,28,29,26,27/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;s5;;;s2s10;s6;s10;s11;s11;s1s14s16;s7s13s15;s8s14s15;s9s13;s17;s18;s19;s20;s20;d3;s3s4;s12;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:;-.309,-.9511,0;1,0,0;.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;.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;1.309,-.9511,0;-.9126,-2.0862,0;.7173,3.0732,0;.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;.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;-1.2204,-2.4802,0;1.2124,3.0036,0;

Duplicates CHEMBL5191397

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.sdf

Formula	C₂₅H₃₈O₄
MW	402.57
InChIKey	JATZQTKLRUQDOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.2404
PSA	66.76
MR	113.814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.05615
PM7_Total_Energy_ev	-4765.57011
PM7_Electronic_Energy_ev	-48128.24029
PM7_Dipole_Debye	7.15021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	377.07
PM7_COSMO_Volue_cubic_ang	505.22
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	3.0069610379090617
OPENEYE_Name	(4~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-4,13-dihydroxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-dodecahydro-3~{H}-phenanthro[1,2-g]isobenzofuran-1-one
SMILES	C12=C(COC1=O)C(CC3C2(C(CC4C3(CCC5C4(CCCC5(C)C)C)C)O)C)O
Canonical_SMILES	O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(C2=C1COC2=O)C)O)(C)CCCC4(C)C
InChI	1/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3
InChI_3D	1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)12-19(27)25(5)18(24)11-15(26)14-13-29-21(28)20(14)25/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+/m0/s1
AuxInfo	1/0/N:24,25,22,23,21,5,6,9,7,8,10,11,4,2,12,13,15,14,16,1,3,20,18,19,17,28,29,26,27/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;s6;s5;;;s2s10;s6;s10;s11;s11;s1s14s16;s7s13s15;s8s14s15;s9s13;s17;s18;s19;s20;s20;d3;s3s4;s12;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:;-.309,-.9511,0;1,0,0;.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;.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;1.309,-.9511,0;-.9126,-2.0862,0;.7173,3.0732,0;.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;.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;-1.2204,-2.4802,0;1.2124,3.0036,0;
Duplicates	CHEMBL5191397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191397.sdf