CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183579_t1 (98384)

Formula C₃₀H₄₃O₈

MW 531.66

InChIKey AZYRJEKLGOLQSP-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 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 2.9582

PSA 149.2

MR 142.211

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.20464

PM7_Total_Energy_ev -6630.26488

PM7_Electronic_Energy_ev -71991.35978

PM7_Dipole_Debye 25.73062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.97

PM7_LUMO_Energy_ev 1.636

PM7_COSMO_Area_square_ang 469.37

PM7_COSMO_Volue_cubic_ang 651.5

PM7_Electron_Affinity_ev -1.636

PM7_Ionization_Energy_ev 4.97

PM7_Energy_Gap_ev 6.606

PM7_Global_Hardness_ev 3.303

PM7_Global_Softness_ev 0.3027550711474417

PM7_Chemical_Potential_ev -1.667

PM7_Electronigativity_ev 1.667

PM7_Back_Donation_Energy_ev -0.82575

PM7_Electrophilicity_ev 0.42066136845292157

OPENEYE_Name (~{E},4~{S},6~{R})-6-[(3~{S},5~{R},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-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]-4-hydroxy-2-methyl-hept-2-enoate

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

Canonical_SMILES O[C@@H](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(/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/h11,14,16-20,22-23,31-33H,8-10,12-13H2,1-7H3,(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/h11,14,16-20,22-23,31-33H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,22-,23-,28+,29+,30+/m1/s1

AuxInfo 1/1/N:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,33,34/E:(3,4)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;s6;s4;;s9;;s2s11;s3;s11;s8;s9;s1s10s14;s2s4;s13s15s18;s14s16;s6;s17;s18;s19;s20;s20;;;s5s28;s15s27s28;d3;d4;d7;s7;s12;d13;s16;s29;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s35;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;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;.5285,7.2486,0;1.7356,2.7556,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;-.1514,5.3677,0;1.4775,4.7789,0;4.0711,-1.643,0;3.4755,4.0237,0;-1.7237,.3022,0;3.5665,6.5397,0;2.6027,1.0123,0;3.4764,1.5071,0;2.3274,7.13,0;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;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;3.4786,7.0319,0;

Duplicates ChEBI183579_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.sdf

Formula	C₃₀H₄₃O₈
MW	531.66
InChIKey	AZYRJEKLGOLQSP-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	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	2.9582
PSA	149.2
MR	142.211
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.20464
PM7_Total_Energy_ev	-6630.26488
PM7_Electronic_Energy_ev	-71991.35978
PM7_Dipole_Debye	25.73062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.97
PM7_LUMO_Energy_ev	1.636
PM7_COSMO_Area_square_ang	469.37
PM7_COSMO_Volue_cubic_ang	651.5
PM7_Electron_Affinity_ev	-1.636
PM7_Ionization_Energy_ev	4.97
PM7_Energy_Gap_ev	6.606
PM7_Global_Hardness_ev	3.303
PM7_Global_Softness_ev	0.3027550711474417
PM7_Chemical_Potential_ev	-1.667
PM7_Electronigativity_ev	1.667
PM7_Back_Donation_Energy_ev	-0.82575
PM7_Electrophilicity_ev	0.42066136845292157
OPENEYE_Name	(~{E},4~{S},6~{R})-6-[(3~{S},5~{R},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-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]-4-hydroxy-2-methyl-hept-2-enoate
SMILES	C12C(C(CC3C1(CCC(C3(C)C)O)C)O)C4(C(=O)CC(C4(C(=O)C2=O)C)C(C)CC(C=C(C(=O)[O-])C)O)C
Canonical_SMILES	O[C@@H](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(/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/h11,14,16-20,22-23,31-33H,8-10,12-13H2,1-7H3,(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/h11,14,16-20,22-23,31-33H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+/t14-,16+,17-,18+,19+,20+,22-,23-,28+,29+,30+/m1/s1
AuxInfo	1/1/N:27,21,25,26,22,24,23,9,10,28,5,8,11,30,6,29,15,12,14,16,4,2,1,3,13,7,20,17,19,18,38,35,37,32,31,36,33,34/E:(3,4)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;w5;s6;s4;;s9;;s2s11;s3;s11;s8;s9;s1s10s14;s2s4;s13s15s18;s14s16;s6;s17;s18;s19;s20;s20;;;s5s28;s15s27s28;d3;d4;d7;s7;s12;d13;s16;s29;s1;s2;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s30;s35;s37;s38;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;2.1574,6.6598,0;1.173,6.484,0;.833,5.5435,0;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;.5285,7.2486,0;1.7356,2.7556,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.7301,3.0186,0;6.7977,.7981,0;-.1514,5.3677,0;1.4775,4.7789,0;4.0711,-1.643,0;3.4755,4.0237,0;-1.7237,.3022,0;3.5665,6.5397,0;2.6027,1.0123,0;3.4764,1.5071,0;2.3274,7.13,0;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;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.7085,4.0437,0;4.5634,-1.7305,0;-2.0447,-.0811,0;3.4786,7.0319,0;
Duplicates	ChEBI183579_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183579_t1.sdf