CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3952 (1591)

Formula C₃₂H₄₈O₈

MW 560.73

InChIKey LMJMTWXDWFWZHV-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 10

Unbranched_Chain 2

Chiral_Centers 10

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 2.24

logP 3.2911

PSA 141.36

MR 151.902

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.8144

PM7_Total_Energy_ev -6942.08489

PM7_Electronic_Energy_ev -80522.28448

PM7_Dipole_Debye 3.53764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 487.06

PM7_COSMO_Volue_cubic_ang 705.64

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 2.5719114831211956

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

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

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

InChI 1/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3

InChI_3D 1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:22,28,29,23,24,27,26,25,30,1,8,4,5,10,11,9,7,2,12,15,16,13,6,3,14,17,31,18,21,20,19,32,35,36,37,34,33,38,39,40/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;s1;s3;;;s2s10;s8;;s10;s11s14;s15;s2s17;s3s12s13;s9s14;s11s13s20;s7;s18;s18;s19;s20;s21;;;;s5s28s29;s6s14s30;d3;d6;d7;s15;s16;s17;s32;s7s31;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;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;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;4.6355,8.3747,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;4.4597,9.3591,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;3.8709,7.7302,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;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;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1728,1.4748,0;6.2659,2.9853,0;-.4925,.0863,0;4.9519,9.447,0;3.9674,9.2712,0;4.3717,9.8513,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.1042,.5108,0;3.1042,.5138,0;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;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;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.8975,2.6558,0;

Duplicates ChEBI3952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.sdf

Formula	C₃₂H₄₈O₈
MW	560.73
InChIKey	LMJMTWXDWFWZHV-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	10
Unbranched_Chain	2
Chiral_Centers	10
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	2.24
logP	3.2911
PSA	141.36
MR	151.902
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.8144
PM7_Total_Energy_ev	-6942.08489
PM7_Electronic_Energy_ev	-80522.28448
PM7_Dipole_Debye	3.53764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	487.06
PM7_COSMO_Volue_cubic_ang	705.64
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	2.5719114831211956
OPENEYE_Name	[(~{E},5~{R})-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2~{R},3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},16~{R},17~{R})-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] acetate
SMILES	C1=C2C(CC(C(C2(C)C)O)O)C3(C(=O)CC4(C(C(CC4(C3C1)C)O)C(C(=O)C=CC(C)(C)OC(=O)C)(C)O)C)C
Canonical_SMILES	CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C
InChI	1/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3
InChI_3D	1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:22,28,29,23,24,27,26,25,30,1,8,4,5,10,11,9,7,2,12,15,16,13,6,3,14,17,31,18,21,20,19,32,35,36,37,34,33,38,39,40/E:(2,3)(4,5)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;;s1;s3;;;s2s10;s8;;s10;s11s14;s15;s2s17;s3s12s13;s9s14;s11s13s20;s7;s18;s18;s19;s20;s21;;;;s5s28s29;s6s14s30;d3;d6;d7;s15;s16;s17;s32;s7s31;s1;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;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;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;4.6355,8.3747,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;4.4597,9.3591,0;1.5096,-1.2646,0;.2257,-1.2642,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;4.7674,6.8745,0;6.7362,7.2262,0;3.9297,4.5571,0;5.7518,7.0503,0;4.5742,3.7925,0;1.7301,3.0186,0;6.2793,4.0971,0;3.8709,7.7302,0;-1.7228,.6983,0;7.8153,2.2074,0;-.5953,-1.6456,0;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;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1728,1.4748,0;6.2659,2.9853,0;-.4925,.0863,0;4.9519,9.447,0;3.9674,9.2712,0;4.3717,9.8513,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;2.1042,.5108,0;3.1042,.5138,0;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;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;-2.045,1.0807,0;8.1378,2.5895,0;-1.0876,-1.7334,0;3.8975,2.6558,0;
Duplicates	ChEBI3952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3952.sdf