CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193260_s0 (106625)

Formula C₂₇H₄₆O₆

MW 466.66

InChIKey RZONGASFCUAARL-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 3

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 -334.79653

PM7_Total_Energy_ev -5711.60855

PM7_Electronic_Energy_ev -59140.28898

PM7_Dipole_Debye 7.31843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 469.43

PM7_COSMO_Volue_cubic_ang 603.73

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 10.933

PM7_Global_Hardness_ev 5.4665

PM7_Global_Softness_ev 0.1829324064758072

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.366625

PM7_Electrophilicity_ev 1.9824092426598372

OPENEYE_Name (2~{R},6~{R})-2-methyl-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{R},14~{R},16~{R},17~{R})-3,7,12,16-tetrahydroxy-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)CCCC(C1C(CC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)O)C)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]1C[C@H]([C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)O)C)O)C

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

InChI_3D 1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)24-21(30)12-19-23-18(13-22(31)27(19,24)4)26(3)9-8-17(28)10-16(26)11-20(23)29/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:22,21,19,20,23,25,24,2,3,4,5,6,7,27,26,8,13,10,9,14,15,16,11,12,1,17,18,30,31,32,33,28,29/E:(32,33)/F:22,21,19,20,23,25,24,2,3,4,5,6,7,27,26,8,13,10,9,14,15,16,11,12,1,17,18,30,31,32,33,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6;s7;s9s10;;s2s4;s5s11;s6s12;s7;s3s8s10;s9s12s16;s17;s18;;;;s23;s23;s1s21s24;s12s22s25;d1;s1;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s25;s26;s27;s29;s30;s31;s32;s33;/rC:7.7938,6.1793,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;8.7782,6.3551,0;7.4539,5.2389,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.439,3.4544,0;2.3515,4.366,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;6.7069,5.9171,0;6.0625,6.6817,0;5.1777,4.6282,0;4.5332,5.3928,0;6.8271,7.3262,0;3.7085,4.0437,0;7.7761,4.8566,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;6.9318,3.539,0;1.859,4.28,0;

Duplicates ChEBI193260_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.sdf

Formula	C₂₇H₄₆O₆
MW	466.66
InChIKey	RZONGASFCUAARL-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	3
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	-334.79653
PM7_Total_Energy_ev	-5711.60855
PM7_Electronic_Energy_ev	-59140.28898
PM7_Dipole_Debye	7.31843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	469.43
PM7_COSMO_Volue_cubic_ang	603.73
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	10.933
PM7_Global_Hardness_ev	5.4665
PM7_Global_Softness_ev	0.1829324064758072
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.366625
PM7_Electrophilicity_ev	1.9824092426598372
OPENEYE_Name	(2~{R},6~{R})-2-methyl-6-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{R},14~{R},16~{R},17~{R})-3,7,12,16-tetrahydroxy-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)CCCC(C1C(CC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)O)C)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]1C[C@H]([C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)O)C)O)C
InChI	1/C27H46O6/c1-14(6-5-7-15(2)25(32)33)24-21(30)12-19-23-18(13-22(31)27(19,24)4)26(3)9-8-17(28)10-16(26)11-20(23)29/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H46O6/c1-14(6-5-7-15(2)25(32)33)24-21(30)12-19-23-18(13-22(31)27(19,24)4)26(3)9-8-17(28)10-16(26)11-20(23)29/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:22,21,19,20,23,25,24,2,3,4,5,6,7,27,26,8,13,10,9,14,15,16,11,12,1,17,18,30,31,32,33,28,29/E:(32,33)/F:22,21,19,20,23,25,24,2,3,4,5,6,7,27,26,8,13,10,9,14,15,16,11,12,1,17,18,30,31,32,33,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6;s7;s9s10;;s2s4;s5s11;s6s12;s7;s3s8s10;s9s12s16;s17;s18;;;;s23;s23;s1s21s24;s12s22s25;d1;s1;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;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;s25;s26;s27;s29;s30;s31;s32;s33;/rC:7.7938,6.1793,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;5.6201,5.655,0;6.3847,6.2994,0;4.8555,5.0105,0;7.1493,6.9439,0;4.0908,4.366,0;8.7782,6.3551,0;7.4539,5.2389,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.439,3.4544,0;2.3515,4.366,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;6.7069,5.9171,0;6.0625,6.6817,0;5.1777,4.6282,0;4.5332,5.3928,0;6.8271,7.3262,0;3.7085,4.0437,0;7.7761,4.8566,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;6.9318,3.539,0;1.859,4.28,0;
Duplicates	ChEBI193260_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193260_s0.sdf