CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185756_s0 (100354)

Formula C₂₇H₄₆O₆

MW 466.66

InChIKey MDFNVHMQCZHMCN-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.4457

PSA 118.22

MR 129.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.40279

PM7_Total_Energy_ev -5711.7173

PM7_Electronic_Energy_ev -58897.95246

PM7_Dipole_Debye 5.90539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 464.01

PM7_COSMO_Volue_cubic_ang 601.95

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 1.9840454314720812

OPENEYE_Name (2~{R},5~{S},6~{S})-5-hydroxy-2-methyl-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoic acid

SMILES C(=O)(C(C)CCC(C(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H]([C@H](CC[C@H](C(=O)O)C)O)C)C)O)C

InChI 1/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23+,24-,26-,27+/m1/s1

AuxInfo 1/1/N:21,22,19,20,23,3,2,24,4,5,6,7,8,25,26,10,14,13,9,11,27,15,16,12,1,17,18,30,33,31,32,28,29/E:(32,33)/F:21,22,19,20,23,3,2,24,4,5,6,7,8,25,26,10,14,13,9,11,27,15,16,12,1,17,18,30,33,31,32,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;s1s21s23;s13s22;s24s26;d1;s1;s14;s15;s16;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.2775,8.0689,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;1.5129,7.4244,0;4.0908,4.366,0;3.4464,5.1306,0;2.1017,9.0533,0;3.218,7.729,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;4.211,5.7751,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;1.1306,7.1022,0;3.7085,4.0437,0;3.0641,4.8083,0;3.6003,8.0512,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;4.1231,6.2673,0;

Duplicates ChEBI185756_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.sdf

Formula	C₂₇H₄₆O₆
MW	466.66
InChIKey	MDFNVHMQCZHMCN-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.4457
PSA	118.22
MR	129.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.40279
PM7_Total_Energy_ev	-5711.7173
PM7_Electronic_Energy_ev	-58897.95246
PM7_Dipole_Debye	5.90539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	464.01
PM7_COSMO_Volue_cubic_ang	601.95
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	1.9840454314720812
OPENEYE_Name	(2~{R},5~{S},6~{S})-5-hydroxy-2-methyl-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES	C(=O)(C(C)CCC(C(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H]([C@H](CC[C@H](C(=O)O)C)O)C)C)O)C
InChI	1/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23+,24-,26-,27+/m1/s1
AuxInfo	1/1/N:21,22,19,20,23,3,2,24,4,5,6,7,8,25,26,10,14,13,9,11,27,15,16,12,1,17,18,30,33,31,32,28,29/E:(32,33)/F:21,22,19,20,23,3,2,24,4,5,6,7,8,25,26,10,14,13,9,11,27,15,16,12,1,17,18,30,33,31,32,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s23;s1s21s23;s13s22;s24s26;d1;s1;s14;s15;s16;s27;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.2775,8.0689,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.8684,8.1891,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;1.5129,7.4244,0;4.0908,4.366,0;3.4464,5.1306,0;2.1017,9.0533,0;3.218,7.729,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;4.211,5.7751,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;1.1306,7.1022,0;3.7085,4.0437,0;3.0641,4.8083,0;3.6003,8.0512,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;4.1231,6.2673,0;
Duplicates	ChEBI185756_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185756_s0.sdf