CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3949_t1 (1589)

Formula C₃₀H₄₄O₇

MW 516.67

InChIKey NOSSPAGMAQEWRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.59

logP 3.3607

PSA 128.97

MR 140.715

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.20078

PM7_Total_Energy_ev -6346.88473

PM7_Electronic_Energy_ev -68576.18488

PM7_Dipole_Debye 5.40906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 476.5

PM7_COSMO_Volue_cubic_ang 650.31

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.671120825147348

OPENEYE_Name (8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-16-hydroxy-4,4,9,13,14-pentamethyl-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-2,3,11-trione

SMILES C1C(=O)C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)CCC(C)(C)O)(C)O)O)C)C)C)(C)C

Canonical_SMILES O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C

InChI 1/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23,32,36-37H,10-15H2,1-8H3

InChI_3D 1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23,32,36-37H,10-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:25,26,19,20,23,22,21,24,2,8,27,28,1,10,9,4,11,3,14,12,7,6,13,5,30,15,18,17,16,29,34,35,33,32,31,37,36/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;;s2;s6;;s1s4;s8;;s10s13;s4s5;s6s11s12;s9s13;s10s12s17;s15;s15;s16;s17;s18;;;;s7;s27;s7s13s24;s25s26s28;d5;d6;d7;d3;s14;s29;s30;s1;s1;s2;s8;s8;s9;s9;s10;s10;s11;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;s35;s36;s37;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;3.3435,7.7879,0;4.1521,8.9481,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;4.328,7.9637,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;3.3262,3.7215,0;5.3124,8.1396,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.4315,7.2957,0;3.2556,8.2801,0;2.8513,7.7,0;3.6599,8.8602,0;4.6443,9.0361,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.996,7.0672,0;4.0116,6.8914,0;8.1378,2.5895,0;3.4141,3.2293,0;5.4823,8.6098,0;

Duplicates ChEBI3949_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.sdf

Formula	C₃₀H₄₄O₇
MW	516.67
InChIKey	NOSSPAGMAQEWRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.59
logP	3.3607
PSA	128.97
MR	140.715
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.20078
PM7_Total_Energy_ev	-6346.88473
PM7_Electronic_Energy_ev	-68576.18488
PM7_Dipole_Debye	5.40906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	476.5
PM7_COSMO_Volue_cubic_ang	650.31
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.671120825147348
OPENEYE_Name	(8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-17-[(1~{R})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-16-hydroxy-4,4,9,13,14-pentamethyl-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-2,3,11-trione
SMILES	C1C(=O)C(=O)C(C2=CCC3C(C21)(C(=O)CC4(C3(CC(C4C(C(=O)CCC(C)(C)O)(C)O)O)C)C)C)(C)C
Canonical_SMILES	O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C
InChI	1/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23,32,36-37H,10-15H2,1-8H3
InChI_3D	1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23,32,36-37H,10-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:25,26,19,20,23,22,21,24,2,8,27,28,1,10,9,4,11,3,14,12,7,6,13,5,30,15,18,17,16,29,34,35,33,32,31,37,36/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;s3;;;s2;s6;;s1s4;s8;;s10s13;s4s5;s6s11s12;s9s13;s10s12s17;s15;s15;s16;s17;s18;;;;s7;s27;s7s13s24;s25s26s28;d5;d6;d7;d3;s14;s29;s30;s1;s1;s2;s8;s8;s9;s9;s10;s10;s11;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;s35;s36;s37;/rC:.8679,1.5135,0;2.6037,-.4989,0;0,1.0056,0;1.7371,0,0;;2.5967,2.5196,0;4.8555,5.0105,0;3.4748,.0023,0;3.4743,3.0237,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;6.0928,2.5162,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;3.3435,7.7879,0;4.1521,8.9481,0;4.6796,5.9949,0;4.5038,6.9793,0;4.0908,4.366,0;4.328,7.9637,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7959,4.6705,0;-.8675,1.5031,0;7.8153,2.2074,0;3.3262,3.7215,0;5.3124,8.1396,0;.5458,1.8959,0;1.19,1.8959,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;6.2659,2.9853,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.4315,7.2957,0;3.2556,8.2801,0;2.8513,7.7,0;3.6599,8.8602,0;4.6443,9.0361,0;4.0642,9.4404,0;5.1718,6.0828,0;4.1874,5.907,0;4.996,7.0672,0;4.0116,6.8914,0;8.1378,2.5895,0;3.4141,3.2293,0;5.4823,8.6098,0;
Duplicates	ChEBI3949_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3949_t1.sdf