CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178028_s0 (94222)

Formula C₃₀H₄₃O₄

MW 467.67

InChIKey SNZQBBATMLGADX-XWLUSJORNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 4

HB_Donor 2

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 4.95

logP 6.4988

PSA 74.6

MR 138.54

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.84793

PM7_Total_Energy_ev -5449.18434

PM7_Electronic_Energy_ev -58095.73287

PM7_Dipole_Debye 24.20307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.797

PM7_LUMO_Energy_ev 2.266

PM7_COSMO_Area_square_ang 441.3

PM7_COSMO_Volue_cubic_ang 619.35

PM7_Electron_Affinity_ev -2.266

PM7_Ionization_Energy_ev 4.797

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -1.2655

PM7_Electronigativity_ev 1.2655

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 0.22674362876964463

OPENEYE_Name (~{E},6~{R})-6-[(5~{S},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate

SMILES C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)[O-])C)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C

Canonical_SMILES C[C@@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)CC/C=C(/C(=O)O)C

InChI 1/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/p-1/fC30H43O4/q-1

InChI_3D 1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+/t18-,22-,23-,25+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:27,21,24,25,22,26,23,28,29,6,1,9,2,11,12,10,13,30,7,4,3,15,14,5,16,8,19,17,20,18,32,34,31,33/E:(3,4)(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;w6;s7;s1;s2;s5;s11;;s9;s13;s13;s4s12s14;s3s16;s5s14;s10s15s18;s7;s17;s18;s19;s19;s20;;s6;s28;s15s27s29;s8;d5;d8;s16;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;8.0898,6.604,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.7364,4.3306,0;-.8653,-.5013,0;8.4414,4.6352,0;7.0915,1.5048,0;3.9075,-.2483,0;2.1634,2.7691,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;7.3409,1.0715,0;

Duplicates ChEBI178028_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.sdf

Formula	C₃₀H₄₃O₄
MW	467.67
InChIKey	SNZQBBATMLGADX-XWLUSJORNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	4
HB_Donor	2
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	4.95
logP	6.4988
PSA	74.6
MR	138.54
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.84793
PM7_Total_Energy_ev	-5449.18434
PM7_Electronic_Energy_ev	-58095.73287
PM7_Dipole_Debye	24.20307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.797
PM7_LUMO_Energy_ev	2.266
PM7_COSMO_Area_square_ang	441.3
PM7_COSMO_Volue_cubic_ang	619.35
PM7_Electron_Affinity_ev	-2.266
PM7_Ionization_Energy_ev	4.797
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-1.2655
PM7_Electronigativity_ev	1.2655
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	0.22674362876964463
OPENEYE_Name	(~{E},6~{R})-6-[(5~{S},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoate
SMILES	C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(C(=O)[O-])C)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C
Canonical_SMILES	C[C@@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)CC/C=C(/C(=O)O)C
InChI	1/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/p-1/fC30H43O4/q-1
InChI_3D	1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+/t18-,22-,23-,25+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:27,21,24,25,22,26,23,28,29,6,1,9,2,11,12,10,13,30,7,4,3,15,14,5,16,8,19,17,20,18,32,34,31,33/E:(3,4)(33,34)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;w6;s7;s1;s2;s5;s11;;s9;s13;s13;s4s12s14;s3s16;s5s14;s10s15s18;s7;s17;s18;s19;s19;s20;;s6;s28;s15s27s29;s8;d5;d8;s16;s1;s2;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;8.0898,6.604,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.7364,4.3306,0;-.8653,-.5013,0;8.4414,4.6352,0;7.0915,1.5048,0;3.9075,-.2483,0;2.1634,2.7691,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;7.3409,1.0715,0;
Duplicates	ChEBI178028_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178028_s0.sdf