CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28688_t0 (8345)

Formula C₂₇H₄₂O₆

MW 462.63

InChIKey AEFMTBQZWMUASH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.8033

PSA 118.22

MR 128.064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.76886

PM7_Total_Energy_ev -5656.76798

PM7_Electronic_Energy_ev -56587.78446

PM7_Dipole_Debye 6.22561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 457.09

PM7_COSMO_Volue_cubic_ang 590.6

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.143029490616622

OPENEYE_Name (2~{S},3~{R},5~{R},10~{S},13~{R},17~{S})-2,3-dihydroxy-10,13-dimethyl-17-[(1~{R},2~{R})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

SMILES C1=C2C3=C(CCC2(C(C1)C(C)(C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C(=O)C3)O)O)C

Canonical_SMILES O=C1CC2=C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1[C@]([C@@H](CCC(O)(C)C)O)(O)C)C

InChI 1/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3

InChI_3D 1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,18,19,20,1,6,8,23,24,9,7,10,11,3,2,4,12,5,14,15,13,25,27,16,17,26,28,29,30,31,33,32/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3s5;s4;s8;;;s5s10;s6;s10;s11s14;s2s9s13;s4s11s12;s16;s17;;;;;s23;s23;s13s20s25;s21s22s24;d5;s14;s15;s25;s26;s27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.1034,5.0815,0;6.8681,5.726,0;5.3388,4.437,0;4.5742,3.7925,0;7.6327,6.3705,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.6943,5.2016,0;3.8096,3.148,0;6.9882,7.1351,0;6.4446,1.1521,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;7.1903,5.3437,0;6.5458,6.1083,0;5.6611,4.0547,0;-1.0876,-1.7334,0;-2.045,1.0807,0;4.8643,5.6718,0;3.8975,2.6558,0;7.1582,7.6053,0;

Duplicates ChEBI28688_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.sdf

Formula	C₂₇H₄₂O₆
MW	462.63
InChIKey	AEFMTBQZWMUASH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.8033
PSA	118.22
MR	128.064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.76886
PM7_Total_Energy_ev	-5656.76798
PM7_Electronic_Energy_ev	-56587.78446
PM7_Dipole_Debye	6.22561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	457.09
PM7_COSMO_Volue_cubic_ang	590.6
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.143029490616622
OPENEYE_Name	(2~{S},3~{R},5~{R},10~{S},13~{R},17~{S})-2,3-dihydroxy-10,13-dimethyl-17-[(1~{R},2~{R})-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES	C1=C2C3=C(CCC2(C(C1)C(C)(C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C(=O)C3)O)O)C
Canonical_SMILES	O=C1CC2=C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
InChI	1/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3
InChI_3D	1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,18,19,20,1,6,8,23,24,9,7,10,11,3,2,4,12,5,14,15,13,25,27,16,17,26,28,29,30,31,33,32/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3s5;s4;s8;;;s5s10;s6;s10;s11s14;s2s9s13;s4s11s12;s16;s17;;;;;s23;s23;s13s20s25;s21s22s24;d5;s14;s15;s25;s26;s27;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.015,0;6.1034,5.0815,0;6.8681,5.726,0;5.3388,4.437,0;4.5742,3.7925,0;7.6327,6.3705,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.6943,5.2016,0;3.8096,3.148,0;6.9882,7.1351,0;6.4446,1.1521,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;5.7812,5.4638,0;6.4257,4.6992,0;7.1903,5.3437,0;6.5458,6.1083,0;5.6611,4.0547,0;-1.0876,-1.7334,0;-2.045,1.0807,0;4.8643,5.6718,0;3.8975,2.6558,0;7.1582,7.6053,0;
Duplicates	ChEBI28688_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28688_t0.sdf