CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183539_s0_t1 (98353)

Formula C₃₀H₄₃O₈

MW 531.66

InChIKey BWBDFSQZBMBWPC-IOJVZBKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.83

logP 3.2463

PSA 146.04

MR 141.723

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.3125

PM7_Total_Energy_ev -6630.6479

PM7_Electronic_Energy_ev -73263.83931

PM7_Dipole_Debye 18.46353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.061

PM7_LUMO_Energy_ev 1.865

PM7_COSMO_Area_square_ang 458.28

PM7_COSMO_Volue_cubic_ang 647.44

PM7_Electron_Affinity_ev -1.865

PM7_Ionization_Energy_ev 5.061

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -1.598

PM7_Electronigativity_ev 1.598

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 0.3686982385215131

OPENEYE_Name (2~{R},6~{R})-6-[(3~{S},5~{S},7~{S},8~{S},9~{S},10~{S},13~{S},14~{R},17~{S})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,12,15-trioxo-1,2,3,5,6,7,8,9,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoate

SMILES C12C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(C(=O)C2=O)C)C(C)CC(=O)CC(C(=O)[O-])C)C

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

InChI 1/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,22-23,32-33H,8-13H2,1-7H3,(H,37,38)/p-1/fC30H43O8/q-1

InChI_3D 1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,22-23,32-33H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,20+,22+,23-,28+,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,34,35/E:(3,4)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;;s8;;s2s10;s3;s10;s7;s8;s1s9s13;s2s4;s12s14s17;s13s15;s16;s17;s18;s19;s19;;;s5;s5;s6s25s27;s14s26s28;d3;d4;d5;d6;s6;s11;d12;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;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;s30;s36;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.8019,5.8952,0;2.5413,8.116,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;1.7356,2.7556,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.8217,8.7166,0;4.8555,5.0105,0;3.1418,6.8357,0;3.4464,5.1306,0;3.4817,7.7761,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;1.8175,5.7194,0;2.3655,9.1005,0;1.7767,7.4716,0;4.0711,-1.643,0;3.4755,4.0237,0;-1.7237,.3022,0;2.6027,1.0123,0;3.4764,1.5071,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.3515,8.8865,0;4.2919,8.5466,0;3.9916,9.1868,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.6716,7.0056,0;3.612,6.6657,0;3.8287,5.4528,0;3.0641,4.8083,0;3.952,7.6061,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;

Duplicates ChEBI183539_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.sdf

Formula	C₃₀H₄₃O₈
MW	531.66
InChIKey	BWBDFSQZBMBWPC-IOJVZBKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.83
logP	3.2463
PSA	146.04
MR	141.723
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.3125
PM7_Total_Energy_ev	-6630.6479
PM7_Electronic_Energy_ev	-73263.83931
PM7_Dipole_Debye	18.46353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.061
PM7_LUMO_Energy_ev	1.865
PM7_COSMO_Area_square_ang	458.28
PM7_COSMO_Volue_cubic_ang	647.44
PM7_Electron_Affinity_ev	-1.865
PM7_Ionization_Energy_ev	5.061
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-1.598
PM7_Electronigativity_ev	1.598
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	0.3686982385215131
OPENEYE_Name	(2~{R},6~{R})-6-[(3~{S},5~{S},7~{S},8~{S},9~{S},10~{S},13~{S},14~{R},17~{S})-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,12,15-trioxo-1,2,3,5,6,7,8,9,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoate
SMILES	C12C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(C(=O)C2=O)C)C(C)CC(=O)CC(C(=O)[O-])C)C
Canonical_SMILES	O=C(C[C@H]([C@@H]1CC(=O)[C@]2([C@@]1(C)C(=O)C(=O)[C@H]1[C@@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C[C@H](C(=O)O)C
InChI	1/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,22-23,32-33H,8-13H2,1-7H3,(H,37,38)/p-1/fC30H43O8/q-1
InChI_3D	1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,22-23,32-33H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,20+,22+,23-,28+,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,23,24,20,22,21,8,9,28,27,7,10,30,29,5,14,11,13,15,4,2,1,3,12,6,19,16,18,17,33,36,38,32,31,37,34,35/E:(3,4)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s4;;s8;;s2s10;s3;s10;s7;s8;s1s9s13;s2s4;s12s14s17;s13s15;s16;s17;s18;s19;s19;;;s5;s5;s6s25s27;s14s26s28;d3;d4;d5;d6;s6;s11;d12;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;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;s30;s36;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.8019,5.8952,0;2.5413,8.116,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;1.7356,2.7556,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.8217,8.7166,0;4.8555,5.0105,0;3.1418,6.8357,0;3.4464,5.1306,0;3.4817,7.7761,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;1.8175,5.7194,0;2.3655,9.1005,0;1.7767,7.4716,0;4.0711,-1.643,0;3.4755,4.0237,0;-1.7237,.3022,0;2.6027,1.0123,0;3.4764,1.5071,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.3515,8.8865,0;4.2919,8.5466,0;3.9916,9.1868,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.6716,7.0056,0;3.612,6.6657,0;3.8287,5.4528,0;3.0641,4.8083,0;3.952,7.6061,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;
Duplicates	ChEBI183539_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183539_s0_t1.sdf