CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105499_s0 (5705)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey JYXPQVJIQKXCLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 6.2401

PSA 71.44

MR 138.154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.71243

PM7_Total_Energy_ev -5488.7578

PM7_Electronic_Energy_ev -62654.47962

PM7_Dipole_Debye 4.82039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 425.85

PM7_COSMO_Volue_cubic_ang 628.58

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.434891931746366

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},14~{S})-17-[(1~{R})-5-hydroxy-1,5-dimethyl-3-oxo-hexyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-dione

SMILES C1(=C2CCC3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)C(C)CC(=O)CC(C)(C)O

Canonical_SMILES O=C(CC(O)(C)C)C[C@H](C1=C2CC[C@@H]3[C@]([C@@]2(CC1=O)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C

InChI 1/C30H46O4/c1-18(15-19(31)16-26(2,3)34)25-20-9-10-23-28(6)13-12-24(33)27(4,5)22(28)11-14-29(23,7)30(20,8)17-21(25)32/h18,22-23,34H,9-17H2,1-8H3

InChI_3D 1S/C30H46O4/c1-18(15-19(31)16-26(2,3)34)25-20-9-10-23-28(6)13-12-24(33)27(4,5)22(28)11-14-29(23,7)30(20,8)17-21(25)32/h18,22-23,34H,9-17H2,1-8H3/t18-,22-,23+,28-,29+,30-/m1/s1

AuxInfo 1/0/N:24,25,26,20,21,22,23,19,6,9,11,8,10,12,27,28,7,29,5,2,3,14,13,4,1,30,16,17,18,15,33,31,32,34/E:(2,3)(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s8;;s11;s9;s11;s2s7;s4s14;s10s13s14;s12s13s15;s15;s16;s16;s17;s18;;;;s5;s5;s1s24s27;s25s26s28;d3;d4;d5;s30;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;/rC:5.2187,3.0279,0;4.349,2.5184,0;6.0928,2.5162,0;;7.2184,4.7782,0;3.4743,3.0237,0;6.0915,1.5061,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;.8679,-.4977,0;1.7358,1.0056,0;3.4759,1.0071,0;4.605,.5421,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6037,.5088,0;3.4769,2.0071,0;5.2183,5.7779,0;9.0842,6.0106,0;8.718,7.3765,0;6.2184,4.7781,0;7.7183,5.6443,0;5.2184,4.7779,0;8.2181,6.5104,0;6.9606,3.013,0;-.8653,-.5013,0;7.7186,3.9123,0;7.352,7.0103,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.6074,-2.1607,0;2.3744,-1.519,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;4.7183,5.7778,0;5.7183,5.778,0;5.2182,6.2779,0;8.8343,5.5775,0;9.3342,6.4436,0;9.5173,5.7606,0;9.1511,7.1266,0;8.285,7.6265,0;8.9679,7.8096,0;6.2183,5.2781,0;6.2185,4.2781,0;8.1513,5.3944,0;7.2852,5.8943,0;4.7184,4.7778,0;7.352,7.5103,0;

Duplicates CHEMBL105499_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	JYXPQVJIQKXCLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	6.2401
PSA	71.44
MR	138.154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.71243
PM7_Total_Energy_ev	-5488.7578
PM7_Electronic_Energy_ev	-62654.47962
PM7_Dipole_Debye	4.82039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	425.85
PM7_COSMO_Volue_cubic_ang	628.58
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.434891931746366
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},14~{S})-17-[(1~{R})-5-hydroxy-1,5-dimethyl-3-oxo-hexyl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-dione
SMILES	C1(=C2CCC3C4(CCC(=O)C(C4CCC3(C2(CC1=O)C)C)(C)C)C)C(C)CC(=O)CC(C)(C)O
Canonical_SMILES	O=C(CC(O)(C)C)C[C@H](C1=C2CC[C@@H]3[C@]([C@@]2(CC1=O)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C
InChI	1/C30H46O4/c1-18(15-19(31)16-26(2,3)34)25-20-9-10-23-28(6)13-12-24(33)27(4,5)22(28)11-14-29(23,7)30(20,8)17-21(25)32/h18,22-23,34H,9-17H2,1-8H3
InChI_3D	1S/C30H46O4/c1-18(15-19(31)16-26(2,3)34)25-20-9-10-23-28(6)13-12-24(33)27(4,5)22(28)11-14-29(23,7)30(20,8)17-21(25)32/h18,22-23,34H,9-17H2,1-8H3/t18-,22-,23+,28-,29+,30-/m1/s1
AuxInfo	1/0/N:24,25,26,20,21,22,23,19,6,9,11,8,10,12,27,28,7,29,5,2,3,14,13,4,1,30,16,17,18,15,33,31,32,34/E:(2,3)(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s8;;s11;s9;s11;s2s7;s4s14;s10s13s14;s12s13s15;s15;s16;s16;s17;s18;;;;s5;s5;s1s24s27;s25s26s28;d3;d4;d5;s30;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s34;/rC:5.2187,3.0279,0;4.349,2.5184,0;6.0928,2.5162,0;;7.2184,4.7782,0;3.4743,3.0237,0;6.0915,1.5061,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;.8679,-.4977,0;1.7358,1.0056,0;3.4759,1.0071,0;4.605,.5421,0;1.9909,-1.8399,0;.2257,-1.2642,0;2.6037,.5088,0;3.4769,2.0071,0;5.2183,5.7779,0;9.0842,6.0106,0;8.718,7.3765,0;6.2184,4.7781,0;7.7183,5.6443,0;5.2184,4.7779,0;8.2181,6.5104,0;6.9606,3.013,0;-.8653,-.5013,0;7.7186,3.9123,0;7.352,7.0103,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1669,1.76,0;1.3044,.2505,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;1.6074,-2.1607,0;2.3744,-1.519,0;2.3117,-2.2233,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;4.7183,5.7778,0;5.7183,5.778,0;5.2182,6.2779,0;8.8343,5.5775,0;9.3342,6.4436,0;9.5173,5.7606,0;9.1511,7.1266,0;8.285,7.6265,0;8.9679,7.8096,0;6.2183,5.2781,0;6.2185,4.2781,0;8.1513,5.3944,0;7.2852,5.8943,0;4.7184,4.7778,0;7.352,7.5103,0;
Duplicates	CHEMBL105499_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105499_s0.sdf