CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20747 (7270)

Formula C₂₈H₄₈O₂

MW 416.69

InChIKey NBJZGNFIZZWBOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.38

logP 6.8936

PSA 37.3

MR 129.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.95902

PM7_Total_Energy_ev -4680.36706

PM7_Electronic_Energy_ev -47996.50797

PM7_Dipole_Debye 5.51393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.887

PM7_COSMO_Area_square_ang 454.26

PM7_COSMO_Volue_cubic_ang 579.46

PM7_Electron_Affinity_ev -0.887

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.65

PM7_Global_Hardness_ev 5.325

PM7_Global_Softness_ev 0.18779342723004694

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.33125

PM7_Electrophilicity_ev 1.8493750234741784

OPENEYE_Name (3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-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)CCC(C)C(C)C

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](CC[C@H](C(C)C)C)C)C)C

InChI 1/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3

InChI_3D 1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1

AuxInfo 1/0/N:21,22,23,20,19,18,25,24,5,3,6,4,8,7,9,2,27,28,26,15,11,14,12,13,10,1,17,16,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;;s24;s14s20s24;s21s22;s23s25s27;d1;s15;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;s24;s25;s25;s26;s27;s28;s30;/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;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;2.6036,-1.4989,0;-.5953,-1.6456,0;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;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;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;

Duplicates ChEBI20747;ChEBI181387_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.sdf

Formula	C₂₈H₄₈O₂
MW	416.69
InChIKey	NBJZGNFIZZWBOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.38
logP	6.8936
PSA	37.3
MR	129.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.95902
PM7_Total_Energy_ev	-4680.36706
PM7_Electronic_Energy_ev	-47996.50797
PM7_Dipole_Debye	5.51393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.887
PM7_COSMO_Area_square_ang	454.26
PM7_COSMO_Volue_cubic_ang	579.46
PM7_Electron_Affinity_ev	-0.887
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.65
PM7_Global_Hardness_ev	5.325
PM7_Global_Softness_ev	0.18779342723004694
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.33125
PM7_Electrophilicity_ev	1.8493750234741784
OPENEYE_Name	(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-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)CCC(C)C(C)C
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](CC[C@H](C(C)C)C)C)C)C
InChI	1/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3
InChI_3D	1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1
AuxInfo	1/0/N:21,22,23,20,19,18,25,24,5,3,6,4,8,7,9,2,27,28,26,15,11,14,12,13,10,1,17,16,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;s8s10s13;s7s12s14;s16;s17;;;;;;s24;s14s20s24;s21s22;s23s25s27;d1;s15;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;s24;s25;s25;s26;s27;s28;s30;/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;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;2.6036,-1.4989,0;-.5953,-1.6456,0;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;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;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;7.4716,6.5616,0;6.0625,6.6817,0;-1.0876,-1.7334,0;
Duplicates	ChEBI20747;ChEBI181387_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20747.sdf