CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193228 (106596)

Formula C₂₆H₄₄O₄

MW 420.63

InChIKey ISELACRIJKHUTE-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.2581

PSA 77.76

MR 122.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.6094

PM7_Total_Energy_ev -4971.34056

PM7_Electronic_Energy_ev -49858.77058

PM7_Dipole_Debye 3.297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 430.36

PM7_COSMO_Volue_cubic_ang 558.14

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 10.876

PM7_Global_Hardness_ev 5.438

PM7_Global_Softness_ev 0.18389113644722324

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.3595

PM7_Electrophilicity_ev 1.9337436557557925

OPENEYE_Name (6~{R})-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-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)(CCCCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)O

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

InChI 1/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,24,23,25,22,4,2,5,3,7,6,8,9,26,12,15,14,10,11,16,1,13,17,18,29,30,27,28/E:(29,30)/F:21,19,20,24,23,25,22,4,2,5,3,7,6,8,9,26,12,15,14,10,11,16,1,13,17,18,29,30,28,27/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;s22;s23;s24;s14s21s25;d1;s1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:.8684,8.1891,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;1.5129,7.4244,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.2084,9.1295,0;-.116,8.0132,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.8952,7.7467,0;1.1306,7.1022,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.4382,8.3955,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI193228;ChEBI193301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.sdf

Formula	C₂₆H₄₄O₄
MW	420.63
InChIKey	ISELACRIJKHUTE-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.2581
PSA	77.76
MR	122.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.6094
PM7_Total_Energy_ev	-4971.34056
PM7_Electronic_Energy_ev	-49858.77058
PM7_Dipole_Debye	3.297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	430.36
PM7_COSMO_Volue_cubic_ang	558.14
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	10.876
PM7_Global_Hardness_ev	5.438
PM7_Global_Softness_ev	0.18389113644722324
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.3595
PM7_Electrophilicity_ev	1.9337436557557925
OPENEYE_Name	(6~{R})-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-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)(CCCCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCCC(=O)O)C)C)O)C
InChI	1/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,24,23,25,22,4,2,5,3,7,6,8,9,26,12,15,14,10,11,16,1,13,17,18,29,30,27,28/E:(29,30)/F:21,19,20,24,23,25,22,4,2,5,3,7,6,8,9,26,12,15,14,10,11,16,1,13,17,18,29,30,28,27/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;s1;s22;s23;s24;s14s21s25;d1;s1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:.8684,8.1891,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;1.5129,7.4244,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.2084,9.1295,0;-.116,8.0132,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.8952,7.7467,0;1.1306,7.1022,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.4382,8.3955,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI193228;ChEBI193301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193228.sdf