CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26863 (7544)

Formula C₂₈H₄₈O₄

MW 448.68

InChIKey SBSXXCCMIWEPEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.8352

PSA 77.76

MR 131.419

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.28073

PM7_Total_Energy_ev -5270.76502

PM7_Electronic_Energy_ev -54780.59936

PM7_Dipole_Debye 3.86725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 457.6

PM7_COSMO_Volue_cubic_ang 600.99

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 1.9275783582089552

OPENEYE_Name (3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

SMILES C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)C(C(C(C)C(C)C)O)O

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

InChI 1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3

InChI_3D 1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,5,3,6,4,8,7,9,2,25,26,24,15,11,14,12,13,10,1,28,27,17,16,30,29,32,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s14s20;s21s22;s23s25;s24;s26s27;d1;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s30;s31;s32;/rC:2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.7402,7.0641,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.6549,0;2.6036,-1.4989,0;-.5953,-1.6456,0;5.5,4.2458,0;6.2646,4.8903,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.1225,7.3863,0;5.3579,6.7418,0;5.418,7.4464,0;3.7085,4.0437,0;6.8271,7.3262,0;6.7069,5.9171,0;4.5332,5.3928,0;5.2978,6.0373,0;-1.0876,-1.7334,0;5.9922,4.3338,0;6.7568,4.9783,0;

Duplicates ChEBI26863;ChEBI27173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.sdf

Formula	C₂₈H₄₈O₄
MW	448.68
InChIKey	SBSXXCCMIWEPEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.8352
PSA	77.76
MR	131.419
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.28073
PM7_Total_Energy_ev	-5270.76502
PM7_Electronic_Energy_ev	-54780.59936
PM7_Dipole_Debye	3.86725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	457.6
PM7_COSMO_Volue_cubic_ang	600.99
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	1.9275783582089552
OPENEYE_Name	(3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R},4~{S})-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES	C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C)C(C(C(C)C(C)C)O)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C
InChI	1/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3
InChI_3D	1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,5,3,6,4,8,7,9,2,25,26,24,15,11,14,12,13,10,1,28,27,17,16,30,29,32,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;s14s20;s21s22;s23s25;s24;s26s27;d1;s15;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s28;s30;s31;s32;/rC:2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.7402,7.0641,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.6549,0;2.6036,-1.4989,0;-.5953,-1.6456,0;5.5,4.2458,0;6.2646,4.8903,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.1225,7.3863,0;5.3579,6.7418,0;5.418,7.4464,0;3.7085,4.0437,0;6.8271,7.3262,0;6.7069,5.9171,0;4.5332,5.3928,0;5.2978,6.0373,0;-1.0876,-1.7334,0;5.9922,4.3338,0;6.7568,4.9783,0;
Duplicates	ChEBI26863;ChEBI27173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26863.sdf