CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183589 (98393)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey ORIPLJIEQPXYQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

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 5.2

logP 5.4806

PSA 57.53

MR 128.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.45129

PM7_Total_Energy_ev -4892.42892

PM7_Electronic_Energy_ev -49449.05155

PM7_Dipole_Debye 5.84431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 444.86

PM7_COSMO_Volue_cubic_ang 570.24

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.1892043795620437

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

SMILES C1=CC(=O)C2(C(=C1)C(CC3C2C(CC4(C3CCC4C(C)CCC(=C)C(C)C)C)O)O)C

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

InChI 1/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16,18-21,23-24,26,29-30H,3,10-15H2,1-2,4-6H3

InChI_3D 1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16,18-21,23-24,26,29-30H,3,10-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,24-,26-,27-,28-/m1/s1

AuxInfo 1/0/N:22,23,6,24,21,20,1,3,2,25,26,9,8,10,11,27,7,28,14,16,13,4,12,17,5,15,19,18,30,31,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;s8;;;s4s10;s8;s10s13;s14;s9;s11s15;s4s5s15;s11s13s16;s18;s19;;;;s7;s25;s7s22s23;s16s24s26;d5;s12;s17;s1;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;.8679,1.5135,0;2.4973,7.6003,0;2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.9971,7.4684,0;.1885,6.3082,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;1.173,6.484,0;4.0908,4.366,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;2.1751,7.9826,0;2.9895,7.6882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;.2765,5.8159,0;.1006,6.8004,0;-.3037,6.2202,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.2609,5.9918,0;3.7085,4.0437,0;3.5565,-2.3099,0;1.5057,4.2509,0;

Duplicates ChEBI183589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	ORIPLJIEQPXYQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
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	5.2
logP	5.4806
PSA	57.53
MR	128.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.45129
PM7_Total_Energy_ev	-4892.42892
PM7_Electronic_Energy_ev	-49449.05155
PM7_Dipole_Debye	5.84431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	444.86
PM7_COSMO_Volue_cubic_ang	570.24
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.1892043795620437
OPENEYE_Name	(6~{R},8~{S},9~{S},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
SMILES	C1=CC(=O)C2(C(=C1)C(CC3C2C(CC4(C3CCC4C(C)CCC(=C)C(C)C)C)O)O)C
Canonical_SMILES	CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H](C2=CC=CC(=O)[C@]12C)O)C)C
InChI	1/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16,18-21,23-24,26,29-30H,3,10-15H2,1-2,4-6H3
InChI_3D	1S/C28H42O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16,18-21,23-24,26,29-30H,3,10-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,24-,26-,27-,28-/m1/s1
AuxInfo	1/0/N:22,23,6,24,21,20,1,3,2,25,26,9,8,10,11,27,7,28,14,16,13,4,12,17,5,15,19,18,30,31,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;d6;;s8;;;s4s10;s8;s10s13;s14;s9;s11s15;s4s5s15;s11s13s16;s18;s19;;;;s7;s25;s7s22s23;s16s24s26;d5;s12;s17;s1;s2;s3;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;.8679,1.5135,0;2.4973,7.6003,0;2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.9971,7.4684,0;.1885,6.3082,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;1.173,6.484,0;4.0908,4.366,0;.8679,2.5135,0;3.7278,-1.8401,0;1.9981,4.1641,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;2.1751,7.9826,0;2.9895,7.6882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;.2765,5.8159,0;.1006,6.8004,0;-.3037,6.2202,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.2609,5.9918,0;3.7085,4.0437,0;3.5565,-2.3099,0;1.5057,4.2509,0;
Duplicates	ChEBI183589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183589.sdf