CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20760 (7272)

Formula C₂₈H₅₀O₅

MW 466.7

InChIKey CVXIEYXJQSRIAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.5978

PSA 101.15

MR 133.543

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.39959

PM7_Total_Energy_ev -5593.21727

PM7_Electronic_Energy_ev -58896.28885

PM7_Dipole_Debye 3.9698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 2.394

PM7_COSMO_Area_square_ang 468.12

PM7_COSMO_Volue_cubic_ang 618.08

PM7_Electron_Affinity_ev -2.394

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 12.484

PM7_Global_Hardness_ev 6.242

PM7_Global_Softness_ev 0.16020506247997437

PM7_Chemical_Potential_ev -3.848

PM7_Electronigativity_ev 3.848

PM7_Back_Donation_Energy_ev -1.5605

PM7_Electrophilicity_ev 1.1860865107337393

OPENEYE_Name (2~{R},3~{S},5~{S},6~{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]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-2,3,6-triol

SMILES C1CC(C2(C1C3CC(C4CC(C(CC4(C3CC2)C)O)O)O)C)C(C)C(C(C(C)C(C)C)O)O

Canonical_SMILES O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)O)C)[C@@H]([C@H](C(C)C)C)O

InChI 1/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3

InChI_3D 1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,18,19,3,1,2,4,5,6,7,25,26,24,10,12,8,9,11,13,14,15,28,27,16,17,29,30,31,33,32/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s2;s5s8s9;s6;s3;s5s11;s6;s7s14;s4s8s12;s7s9s11;s16;s17;;;;;s12s20;s21s22;s23s25;s24;s26s27;s13;s14;s15;s27;s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;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;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;2.6037,-.4989,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.9297,4.5571,0;8.2772,5.6059,0;8.3973,7.015,0;6.2236,6.4906,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;5.3388,4.437,0;6.1034,5.0815,0;3.7278,-1.8401,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.6943,5.2016,0;6.7479,4.3169,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;5.8413,6.1683,0;6.6059,6.8128,0;5.9013,6.8729,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;5.6611,4.0547,0;5.7812,5.4638,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;-2.045,1.0807,0;4.8643,5.6718,0;7.2401,4.4048,0;

Duplicates ChEBI20760

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.sdf

Formula	C₂₈H₅₀O₅
MW	466.7
InChIKey	CVXIEYXJQSRIAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.5978
PSA	101.15
MR	133.543
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.39959
PM7_Total_Energy_ev	-5593.21727
PM7_Electronic_Energy_ev	-58896.28885
PM7_Dipole_Debye	3.9698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	2.394
PM7_COSMO_Area_square_ang	468.12
PM7_COSMO_Volue_cubic_ang	618.08
PM7_Electron_Affinity_ev	-2.394
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	12.484
PM7_Global_Hardness_ev	6.242
PM7_Global_Softness_ev	0.16020506247997437
PM7_Chemical_Potential_ev	-3.848
PM7_Electronigativity_ev	3.848
PM7_Back_Donation_Energy_ev	-1.5605
PM7_Electrophilicity_ev	1.1860865107337393
OPENEYE_Name	(2~{R},3~{S},5~{S},6~{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]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-2,3,6-triol
SMILES	C1CC(C2(C1C3CC(C4CC(C(CC4(C3CC2)C)O)O)O)C)C(C)C(C(C(C)C(C)C)O)O
Canonical_SMILES	O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)O)C)[C@@H]([C@H](C(C)C)C)O
InChI	1/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3
InChI_3D	1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,18,19,3,1,2,4,5,6,7,25,26,24,10,12,8,9,11,13,14,15,28,27,16,17,29,30,31,33,32/E:(1,2)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s1;s2;s5s8s9;s6;s3;s5s11;s6;s7s14;s4s8s12;s7s9s11;s16;s17;;;;;s12s20;s21s22;s23s25;s24;s26s27;s13;s14;s15;s27;s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;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;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,-.4977,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;1.7371,0,0;5.2187,3.0279,0;2.6037,-.4989,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.9297,4.5571,0;8.2772,5.6059,0;8.3973,7.015,0;6.2236,6.4906,0;4.5742,3.7925,0;7.6327,6.3705,0;6.8681,5.726,0;5.3388,4.437,0;6.1034,5.0815,0;3.7278,-1.8401,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.6943,5.2016,0;6.7479,4.3169,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;2.1698,.2505,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;5.8413,6.1683,0;6.6059,6.8128,0;5.9013,6.8729,0;4.1919,3.4703,0;7.3104,6.7528,0;7.1903,5.3437,0;5.6611,4.0547,0;5.7812,5.4638,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;-2.045,1.0807,0;4.8643,5.6718,0;7.2401,4.4048,0;
Duplicates	ChEBI20760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20760.sdf