CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3942 (1578)

Formula C₃₂H₄₈O₈

MW 560.73

InChIKey DGIGXLXLGBAJJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.31

logP 3.2927

PSA 141.36

MR 151.902

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.30575

PM7_Total_Energy_ev -6941.77331

PM7_Electronic_Energy_ev -80556.2764

PM7_Dipole_Debye 5.6513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 491.56

PM7_COSMO_Volue_cubic_ang 707.03

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.49808146884439

OPENEYE_Name [(~{E},5~{R})-5-[(3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate

SMILES C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)CO

Canonical_SMILES OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C

InChI 1/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3

InChI_3D 1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:22,27,28,23,24,26,25,29,1,10,8,11,4,5,12,9,30,7,2,13,17,14,16,6,3,15,31,18,21,20,32,19,38,35,37,36,34,33,39,40/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;s1;s3;;s10;;s2s10;s8;;s11;s12s15;s2s16;s3s13s14;s9s15;s12s14s20;s7;s18;s18;s20;s21;;;;s19;s5s27s28;s6s15s29;d3;d6;d7;s16;s17;s30;s32;s7s31;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s36;s37;s38;s39;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;5.163,5.4214,0;5.9276,6.0659,0;5.3388,4.437,0;6.3406,8.6792,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;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;6.1647,9.6637,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;2.5934,3.2623,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;7.281,8.3393,0;-1.7237,.3022,0;7.8153,2.2074,0;2.5889,4.2623,0;3.8096,3.148,0;5.5759,8.0347,0;2.6036,-.9989,0;4.6928,5.5914,0;6.3978,5.8959,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;6.2659,2.9853,0;6.6569,9.7516,0;5.6725,9.5757,0;6.0768,10.1559,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;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;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;6.6483,7.7184,0;6.8241,6.734,0;7.2284,7.3141,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;2.0934,3.26,0;3.0934,3.2645,0;-2.0447,-.0811,0;8.1378,2.5895,0;2.1548,4.5103,0;3.8975,2.6558,0;

Duplicates ChEBI3942

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.sdf

Formula	C₃₂H₄₈O₈
MW	560.73
InChIKey	DGIGXLXLGBAJJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.31
logP	3.2927
PSA	141.36
MR	151.902
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.30575
PM7_Total_Energy_ev	-6941.77331
PM7_Electronic_Energy_ev	-80556.2764
PM7_Dipole_Debye	5.6513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	491.56
PM7_COSMO_Volue_cubic_ang	707.03
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.49808146884439
OPENEYE_Name	[(~{E},5~{R})-5-[(3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate
SMILES	C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)CO
Canonical_SMILES	OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C
InChI	1/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3
InChI_3D	1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:22,27,28,23,24,26,25,29,1,10,8,11,4,5,12,9,30,7,2,13,17,14,16,6,3,15,31,18,21,20,32,19,38,35,37,36,34,33,39,40/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;s1;s3;;s10;;s2s10;s8;;s11;s12s15;s2s16;s3s13s14;s9s15;s12s14s20;s7;s18;s18;s20;s21;;;;s19;s5s27s28;s6s15s29;d3;d6;d7;s16;s17;s30;s32;s7s31;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s36;s37;s38;s39;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;5.163,5.4214,0;5.9276,6.0659,0;5.3388,4.437,0;6.3406,8.6792,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;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;6.1647,9.6637,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;2.5934,3.2623,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;7.281,8.3393,0;-1.7237,.3022,0;7.8153,2.2074,0;2.5889,4.2623,0;3.8096,3.148,0;5.5759,8.0347,0;2.6036,-.9989,0;4.6928,5.5914,0;6.3978,5.8959,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;6.2659,2.9853,0;6.6569,9.7516,0;5.6725,9.5757,0;6.0768,10.1559,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;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;4.8553,6.3823,0;4.6794,7.3667,0;4.2751,6.7866,0;6.6483,7.7184,0;6.8241,6.734,0;7.2284,7.3141,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;2.0934,3.26,0;3.0934,3.2645,0;-2.0447,-.0811,0;8.1378,2.5895,0;2.1548,4.5103,0;3.8975,2.6558,0;
Duplicates	ChEBI3942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3942.sdf