CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20710 (7263)

Formula C₂₈H₄₈O₃

MW 432.69

InChIKey URNVSZVQLKHKDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.8644

PSA 57.53

MR 130.258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.17074

PM7_Total_Energy_ev -4975.53355

PM7_Electronic_Energy_ev -51874.96861

PM7_Dipole_Debye 2.74542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 449.02

PM7_COSMO_Volue_cubic_ang 588.82

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 10.724

PM7_Global_Hardness_ev 5.362

PM7_Global_Softness_ev 0.18649757553151808

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.3405

PM7_Electrophilicity_ev 1.9169298769116

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)C(C(C(C)C(C)C)O)O)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[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/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3

InChI_3D 1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,18,19,5,6,9,7,2,8,4,10,3,25,26,24,11,1,12,15,13,14,28,27,16,17,29,31,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s9;s4s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22;s23s25;s24;s26s27;d1;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;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;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.655,0;-.8653,-.5013,0;5.5,4.2458,0;4.9756,6.4196,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.6469,5.2126,0;7.4115,5.8571,0;7.3514,5.1525,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0624,6.6817,0;4.5332,5.3928,0;5.9423,5.2726,0;5.9922,4.3338,0;5.1456,6.8898,0;

Duplicates ChEBI20710

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.sdf

Formula	C₂₈H₄₈O₃
MW	432.69
InChIKey	URNVSZVQLKHKDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.8644
PSA	57.53
MR	130.258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.17074
PM7_Total_Energy_ev	-4975.53355
PM7_Electronic_Energy_ev	-51874.96861
PM7_Dipole_Debye	2.74542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	449.02
PM7_COSMO_Volue_cubic_ang	588.82
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	10.724
PM7_Global_Hardness_ev	5.362
PM7_Global_Softness_ev	0.18649757553151808
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.3405
PM7_Electrophilicity_ev	1.9169298769116
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},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-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)C(C(C(C)C(C)C)O)O)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[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/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3
InChI_3D	1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,18,19,5,6,9,7,2,8,4,10,3,25,26,24,11,1,12,15,13,14,28,27,16,17,29,31,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s7;s8;s3s5;s6;s7s12;s8s12;s9;s4s11s14;s10s13s15;s16;s17;;;;;s15s20;s21s22;s23s25;s24;s26s27;d1;s27;s28;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;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;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;4.8555,5.0105,0;5.6201,5.655,0;-.8653,-.5013,0;5.5,4.2458,0;4.9756,6.4196,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;6.6469,5.2126,0;7.4115,5.8571,0;7.3514,5.1525,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0624,6.6817,0;4.5332,5.3928,0;5.9423,5.2726,0;5.9922,4.3338,0;5.1456,6.8898,0;
Duplicates	ChEBI20710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20710.sdf