CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183522_s0_t1 (98336)

Formula C₃₀H₄₁O₈

MW 529.65

InChIKey VJZKQVOURLBNBU-HNZHEDJZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 8

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.53

logP 3.4545

PSA 142.88

MR 140.762

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.58776

PM7_Total_Energy_ev -6603.46939

PM7_Electronic_Energy_ev -70226.93084

PM7_Dipole_Debye 33.69757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.712

PM7_LUMO_Energy_ev 1.036

PM7_COSMO_Area_square_ang 468.63

PM7_COSMO_Volue_cubic_ang 646.17

PM7_Electron_Affinity_ev -1.036

PM7_Ionization_Energy_ev 4.712

PM7_Energy_Gap_ev 5.748

PM7_Global_Hardness_ev 2.874

PM7_Global_Softness_ev 0.34794711203897005

PM7_Chemical_Potential_ev -1.838

PM7_Electronigativity_ev 1.838

PM7_Back_Donation_Energy_ev -0.7185

PM7_Electrophilicity_ev 0.5877251217814892

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

SMILES C12C(C(CC3C1(CCC(=O)C3(C)C)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)CCC(=O)C2(C)C)C)C)C[C@H](C(=O)O)C

InChI 1/C30H42O8/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/h14-15,17-19,22-23,32H,8-13H2,1-7H3,(H,37,38)/p-1/fC30H41O8/q-1

InChI_3D 1S/C30H42O8/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/h14-15,17-19,22-23,32H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,22+,23-,28+,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,35,36/E:(3,4)(37,38)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5;s9;;s2s11;s3;s11;s8;s1s10s14;s2s4;s5s14;s13s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s12;d13;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s37;/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;.8679,-.4977,0;4.349,2.5184,0;1.7356,2.7556,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;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;-.8653,-.5013,0;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;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;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.3514,8.8865,0;4.2919,8.5466,0;3.9916,9.1868,0;5.1777,4.6282,0;4.5332,5.3928,0;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;

Duplicates ChEBI183522_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.sdf

Formula	C₃₀H₄₁O₈
MW	529.65
InChIKey	VJZKQVOURLBNBU-HNZHEDJZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	8
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.53
logP	3.4545
PSA	142.88
MR	140.762
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.58776
PM7_Total_Energy_ev	-6603.46939
PM7_Electronic_Energy_ev	-70226.93084
PM7_Dipole_Debye	33.69757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.712
PM7_LUMO_Energy_ev	1.036
PM7_COSMO_Area_square_ang	468.63
PM7_COSMO_Volue_cubic_ang	646.17
PM7_Electron_Affinity_ev	-1.036
PM7_Ionization_Energy_ev	4.712
PM7_Energy_Gap_ev	5.748
PM7_Global_Hardness_ev	2.874
PM7_Global_Softness_ev	0.34794711203897005
PM7_Chemical_Potential_ev	-1.838
PM7_Electronigativity_ev	1.838
PM7_Back_Donation_Energy_ev	-0.7185
PM7_Electrophilicity_ev	0.5877251217814892
OPENEYE_Name	(2~{R},6~{R})-6-[(5~{S},7~{S},8~{S},9~{S},10~{S},13~{S},14~{R},17~{S})-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,12,15-tetraoxo-2,5,6,7,8,9,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoate
SMILES	C12C(C(CC3C1(CCC(=O)C3(C)C)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)CCC(=O)C2(C)C)C)C)C[C@H](C(=O)O)C
InChI	1/C30H42O8/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/h14-15,17-19,22-23,32H,8-13H2,1-7H3,(H,37,38)/p-1/fC30H41O8/q-1
InChI_3D	1S/C30H42O8/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/h14-15,17-19,22-23,32H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17+,18+,19-,22+,23-,28+,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,22,23,20,24,21,9,10,28,27,8,11,30,29,6,15,12,14,5,4,2,1,3,13,7,18,16,19,17,34,37,33,32,31,38,35,36/E:(3,4)(37,38)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s5;s9;;s2s11;s3;s11;s8;s1s10s14;s2s4;s5s14;s13s15s17;s16;s17;s18;s18;s19;;;s6;s6;s7s25s27;s15s26s28;d3;d4;d5;d6;d7;s7;s12;d13;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;s37;/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;.8679,-.4977,0;4.349,2.5184,0;1.7356,2.7556,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;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;-.8653,-.5013,0;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;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;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.3514,8.8865,0;4.2919,8.5466,0;3.9916,9.1868,0;5.1777,4.6282,0;4.5332,5.3928,0;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;
Duplicates	ChEBI183522_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183522_s0_t1.sdf