CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194026 (2536588)

Formula C₂₇H₄₀O₆

MW 460.61

InChIKey RGURHVHMFJDSOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 4.1296

PSA 93.06

MR 124.713

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.85285

PM7_Total_Energy_ev -5629.22618

PM7_Electronic_Energy_ev -59168.70304

PM7_Dipole_Debye 4.793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 419.85

PM7_COSMO_Volue_cubic_ang 569.23

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 3.256300015911743

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

SMILES C12=C(C(OC1=O)O)C3(C(CC2O)C4(CCC5C(C4CC3OC(=O)C)(CCCC5(C)C)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C1=C([C@H](C3)O)C(=O)O[C@H]1O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3

InChI_3D 1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3/t15-,16-,17+,18-,19+,23+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:22,26,27,24,25,23,5,6,9,7,8,10,11,4,12,14,16,15,17,1,2,3,13,21,19,20,18,29,31,28,32,33,30/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5;;;s1s10;s2;s6;s10;s11;s11;s2s15s17;s7s14s16;s8s15s16;s9s14;s4;s18;s19;s20;s21;s21;d3;d4;s3s13;s12;s13;s4s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s32;/rC:;-.309,-.9511,0;1,0,0;-.2313,-3.1764,0;-5.5088,-2.9417,0;-4.5817,-.0885,0;-4.5306,-2.7338,0;-3.6036,.1194,0;-6.1779,-2.1985,0;-1.6473,.5352,0;-2.5743,-2.3179,0;-.6691,.7431,0;.5,-1.5388,0;-4.8907,-1.0396,0;-1.9563,-.4158,0;-3.2435,-1.5748,0;-1.5962,-2.11,0;-1.2872,-1.159,0;-4.2216,-1.7827,0;-2.9344,-.6237,0;-5.8689,-1.2475,0;-.847,-3.9644,0;-.9781,-.2079,0;-5.1998,-1.9906,0;-3.9126,-.8316,0;-7.6019,-1.0039,0;-5.9038,-.2481,0;1.5878,.809,0;.759,-3.3155,0;1.309,-.9511,0;-1.3247,2.3657,0;1.1691,-2.282,0;-.6059,-2.2492,0;-5.3215,-3.4053,0;-5.9328,-3.2066,0;-5.0769,-.0189,0;-4.5992,.4112,0;-4.0355,-2.8033,0;-4.5132,-3.2335,0;-3.7909,.583,0;-3.1795,.3844,0;-6.4857,-2.5925,0;-6.6194,-1.9638,0;-2.1424,.6048,0;-1.6647,1.0349,0;-2.387,-2.7815,0;-2.9984,-2.5829,0;-.2451,1.0081,0;.1654,-1.9104,0;-5.0452,-1.5151,0;-2.1108,-.8914,0;-2.7544,-1.4708,0;-1.5787,-2.6097,0;-.453,-4.2722,0;-1.241,-3.6566,0;-1.1548,-4.3584,0;-1.4537,-.0534,0;-.5026,-.3624,0;-.8236,.2676,0;-5.0958,-2.4797,0;-5.3037,-1.5015,0;-5.6888,-2.0946,0;-3.8086,-1.3207,0;-4.0165,-.3426,0;-4.4017,-.9356,0;-7.6714,-1.4991,0;-7.5323,-.5088,0;-8.097,-.9343,0;-5.4041,-.2306,0;-6.4035,-.2655,0;-5.9212,.2516,0;-1.0169,2.7597,0;1.6582,-2.178,0;

Duplicates CHEMBL5194026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.sdf

Formula	C₂₇H₄₀O₆
MW	460.61
InChIKey	RGURHVHMFJDSOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	4.1296
PSA	93.06
MR	124.713
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.85285
PM7_Total_Energy_ev	-5629.22618
PM7_Electronic_Energy_ev	-59168.70304
PM7_Dipole_Debye	4.793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	419.85
PM7_COSMO_Volue_cubic_ang	569.23
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	3.256300015911743
OPENEYE_Name	[(1~{R},4~{S},5~{a}~{S},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{R},13~{a}~{S})-1,4-dihydroxy-5~{b},8,8,11~{a},13~{a}-pentamethyl-3-oxo-4,5,5~{a},6,7,7~{a},9,10,11,11~{b},12,13-dodecahydro-1~{H}-phenanthro[2,1-e]isobenzofuran-13-yl] acetate
SMILES	C12=C(C(OC1=O)O)C3(C(CC2O)C4(CCC5C(C4CC3OC(=O)C)(CCCC5(C)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C1=C([C@H](C3)O)C(=O)O[C@H]1O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3
InChI_3D	1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3/t15-,16-,17+,18-,19+,23+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:22,26,27,24,25,23,5,6,9,7,8,10,11,4,12,14,16,15,17,1,2,3,13,21,19,20,18,29,31,28,32,33,30/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5;;;s1s10;s2;s6;s10;s11;s11;s2s15s17;s7s14s16;s8s15s16;s9s14;s4;s18;s19;s20;s21;s21;d3;d4;s3s13;s12;s13;s4s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s32;/rC:;-.309,-.9511,0;1,0,0;-.2313,-3.1764,0;-5.5088,-2.9417,0;-4.5817,-.0885,0;-4.5306,-2.7338,0;-3.6036,.1194,0;-6.1779,-2.1985,0;-1.6473,.5352,0;-2.5743,-2.3179,0;-.6691,.7431,0;.5,-1.5388,0;-4.8907,-1.0396,0;-1.9563,-.4158,0;-3.2435,-1.5748,0;-1.5962,-2.11,0;-1.2872,-1.159,0;-4.2216,-1.7827,0;-2.9344,-.6237,0;-5.8689,-1.2475,0;-.847,-3.9644,0;-.9781,-.2079,0;-5.1998,-1.9906,0;-3.9126,-.8316,0;-7.6019,-1.0039,0;-5.9038,-.2481,0;1.5878,.809,0;.759,-3.3155,0;1.309,-.9511,0;-1.3247,2.3657,0;1.1691,-2.282,0;-.6059,-2.2492,0;-5.3215,-3.4053,0;-5.9328,-3.2066,0;-5.0769,-.0189,0;-4.5992,.4112,0;-4.0355,-2.8033,0;-4.5132,-3.2335,0;-3.7909,.583,0;-3.1795,.3844,0;-6.4857,-2.5925,0;-6.6194,-1.9638,0;-2.1424,.6048,0;-1.6647,1.0349,0;-2.387,-2.7815,0;-2.9984,-2.5829,0;-.2451,1.0081,0;.1654,-1.9104,0;-5.0452,-1.5151,0;-2.1108,-.8914,0;-2.7544,-1.4708,0;-1.5787,-2.6097,0;-.453,-4.2722,0;-1.241,-3.6566,0;-1.1548,-4.3584,0;-1.4537,-.0534,0;-.5026,-.3624,0;-.8236,.2676,0;-5.0958,-2.4797,0;-5.3037,-1.5015,0;-5.6888,-2.0946,0;-3.8086,-1.3207,0;-4.0165,-.3426,0;-4.4017,-.9356,0;-7.6714,-1.4991,0;-7.5323,-.5088,0;-8.097,-.9343,0;-5.4041,-.2306,0;-6.4035,-.2655,0;-5.9212,.2516,0;-1.0169,2.7597,0;1.6582,-2.178,0;
Duplicates	CHEMBL5194026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194026.sdf