CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195524 (2538256)

Formula C₃₄H₅₄O₅

MW 542.8

InChIKey PYMPFVLMNCPYQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

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 2

XLogP3 0

XLogP 7.81

logP 7.1112

PSA 72.83

MR 156.94

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.50636

PM7_Total_Energy_ev -6383.18

PM7_Electronic_Energy_ev -75574.3899

PM7_Dipole_Debye 4.42018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 515.32

PM7_COSMO_Volue_cubic_ang 708.81

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 1.9038667687595712

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

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)C)CO

Canonical_SMILES OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)COC(=O)C

InChI 1/C34H54O5/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29,35H,1,9-20H2,2-8H3

InChI_3D 1S/C34H54O5/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29,35H,1,9-20H2,2-8H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1

AuxInfo 1/0/N:1,27,26,31,32,29,28,30,6,7,5,8,9,12,11,10,14,13,33,34,2,4,3,15,16,18,17,20,19,25,23,22,24,21,37,36,35,39,38/E:(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;s8;s9;;s13;s2s5;s6;s7;s8;s15s16;s9;s10s13s19;s14s16;s12s17s18;s11s17s22;s18s20;s3;s4;s22;s23;s24;s25;s25;s2;s21;d3;d4;s33;s3s20;s4s34;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;/rC:;1,0,0;10.4494,.8263,0;.4595,5.6135,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;5.1691,3.3412,0;6.6691,.7431,0;2.1691,3.3412,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;11.2154,.1835,0;-.1283,6.4226,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;1.5,-.866,0;.6405,3.891,0;10.623,1.8111,0;1.454,5.7181,0;2,-1.7321,0;9.5097,.4843,0;.0527,4.7,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;2.256,3.8336,0;1.6993,3.5122,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;10.8941,-.1995,0;11.5368,.5665,0;11.5985,-.1379,0;.2762,6.7164,0;-.5328,6.1287,0;-.4222,6.8271,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;1.933,-.616,0;1.067,-1.116,0;1.045,4.1849,0;.236,3.5971,0;2.5,-1.7321,0;

Duplicates CHEMBL5195524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.sdf

Formula	C₃₄H₅₄O₅
MW	542.8
InChIKey	PYMPFVLMNCPYQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
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	2
XLogP3	0
XLogP	7.81
logP	7.1112
PSA	72.83
MR	156.94
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.50636
PM7_Total_Energy_ev	-6383.18
PM7_Electronic_Energy_ev	-75574.3899
PM7_Dipole_Debye	4.42018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	515.32
PM7_COSMO_Volue_cubic_ang	708.81
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	1.9038667687595712
OPENEYE_Name	[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-acetoxy-1-[1-(hydroxymethyl)vinyl]-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-3~{a}-yl]methyl acetate
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)C)CO
Canonical_SMILES	OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)COC(=O)C
InChI	1/C34H54O5/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29,35H,1,9-20H2,2-8H3
InChI_3D	1S/C34H54O5/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29,35H,1,9-20H2,2-8H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
AuxInfo	1/0/N:1,27,26,31,32,29,28,30,6,7,5,8,9,12,11,10,14,13,33,34,2,4,3,15,16,18,17,20,19,25,23,22,24,21,37,36,35,39,38/E:(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;s8;s9;;s13;s2s5;s6;s7;s8;s15s16;s9;s10s13s19;s14s16;s12s17s18;s11s17s22;s18s20;s3;s4;s22;s23;s24;s25;s25;s2;s21;d3;d4;s33;s3s20;s4s34;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s37;/rC:;1,0,0;10.4494,.8263,0;.4595,5.6135,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;5.1691,3.3412,0;6.6691,.7431,0;2.1691,3.3412,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;11.2154,.1835,0;-.1283,6.4226,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;1.5,-.866,0;.6405,3.891,0;10.623,1.8111,0;1.454,5.7181,0;2,-1.7321,0;9.5097,.4843,0;.0527,4.7,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;2.256,3.8336,0;1.6993,3.5122,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;10.8941,-.1995,0;11.5368,.5665,0;11.5985,-.1379,0;.2762,6.7164,0;-.5328,6.1287,0;-.4222,6.8271,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;1.933,-.616,0;1.067,-1.116,0;1.045,4.1849,0;.236,3.5971,0;2.5,-1.7321,0;
Duplicates	CHEMBL5195524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195524.sdf