CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191954_s0 (105662)

Formula C₂₈H₄₄O₂

MW 412.65

InChIKey HYALICAWDSDCPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.15

logP 7.0219

PSA 34.14

MR 127.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.43906

PM7_Total_Energy_ev -4625.41762

PM7_Electronic_Energy_ev -48000.98665

PM7_Dipole_Debye 6.38844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 440.38

PM7_COSMO_Volue_cubic_ang 568.96

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.135

PM7_Global_Hardness_ev 4.5675

PM7_Global_Softness_ev 0.21893814997263272

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -1.141875

PM7_Electrophilicity_ev 3.1338642857142855

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

SMILES C1=C2C(=O)CC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C

Canonical_SMILES CC([C@H](CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C)C)C

InChI 1/C28H44O2/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/h15,17-19,21-24H,7-14,16H2,1-6H3

InChI_3D 1S/C28H44O2/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/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19+,21-,22-,23-,24+,27-,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,25,24,10,8,5,9,7,11,1,6,27,28,26,3,12,15,14,13,2,4,17,16,29,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;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;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;2.6036,-1.4989,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;

Duplicates ChEBI191954_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.sdf

Formula	C₂₈H₄₄O₂
MW	412.65
InChIKey	HYALICAWDSDCPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.15
logP	7.0219
PSA	34.14
MR	127.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.43906
PM7_Total_Energy_ev	-4625.41762
PM7_Electronic_Energy_ev	-48000.98665
PM7_Dipole_Debye	6.38844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	440.38
PM7_COSMO_Volue_cubic_ang	568.96
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.135
PM7_Global_Hardness_ev	4.5675
PM7_Global_Softness_ev	0.21893814997263272
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-1.141875
PM7_Electrophilicity_ev	3.1338642857142855
OPENEYE_Name	(8~{S},9~{R},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-dione
SMILES	C1=C2C(=O)CC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C
Canonical_SMILES	CC([C@H](CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C)C)C
InChI	1/C28H44O2/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/h15,17-19,21-24H,7-14,16H2,1-6H3
InChI_3D	1S/C28H44O2/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/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19+,21-,22-,23-,24+,27-,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,25,24,10,8,5,9,7,11,1,6,27,28,26,3,12,15,14,13,2,4,17,16,29,30/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;d3;d4;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;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;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.8653,-.5013,0;2.6036,-1.4989,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;
Duplicates	ChEBI191954_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191954_s0.sdf