CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187609_t0 (102021)

Formula C₂₇H₄₂O₂

MW 398.63

InChIKey HCAOCWWIFOSXAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

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 0

XLogP3 0

XLogP 4.92

logP 6.4878

PSA 37.3

MR 123.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.65196

PM7_Total_Energy_ev -4475.26744

PM7_Electronic_Energy_ev -43700.74453

PM7_Dipole_Debye 2.65764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev 0.862

PM7_COSMO_Area_square_ang 440.76

PM7_COSMO_Volue_cubic_ang 545.37

PM7_Electron_Affinity_ev -0.862

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 10.097

PM7_Global_Hardness_ev 5.0485

PM7_Global_Softness_ev 0.19807863721897592

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.262125

PM7_Electrophilicity_ev 1.7358405714568683

OPENEYE_Name (3~{S},8~{S},9~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-3-hydroxy-13-methyl-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-7-one

SMILES C12=C(CCC(C1)O)C3CCC4(C(C3C(=O)C2)CCC4C(C)CCC(=C)C(C)C)C

Canonical_SMILES O[C@H]1CCC2=C(C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C

InChI 1/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3

InChI_3D 1S/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3/t18-,20+,22-,23-,24+,26-,27-/m1/s1

AuxInfo 1/0/N:21,22,4,23,20,24,25,9,8,12,11,10,13,7,6,26,5,27,1,18,2,14,17,16,3,15,19,29,28/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1s3;s1;s2;s8;;;s11;s10;s2s10;s3s14;s11s15;s12;s7s9;s13s16s17;s19;;;;s5;s24;s5s21s22;s17s23s25;d3;s18;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;6.2089,7.2839,0;6.3847,6.2994,0;2.6037,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;5.2163,2.0206,0;6.9852,5.0191,0;7.6651,6.9,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;7.3251,5.9595,0;4.0908,4.366,0;4.3402,-.4988,0;-.5953,-1.6456,0;6.5912,7.6061,0;5.7386,7.4538,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;7.7954,5.7895,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI187609_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.sdf

Formula	C₂₇H₄₂O₂
MW	398.63
InChIKey	HCAOCWWIFOSXAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
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	0
XLogP3	0
XLogP	4.92
logP	6.4878
PSA	37.3
MR	123.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.65196
PM7_Total_Energy_ev	-4475.26744
PM7_Electronic_Energy_ev	-43700.74453
PM7_Dipole_Debye	2.65764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	0.862
PM7_COSMO_Area_square_ang	440.76
PM7_COSMO_Volue_cubic_ang	545.37
PM7_Electron_Affinity_ev	-0.862
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	10.097
PM7_Global_Hardness_ev	5.0485
PM7_Global_Softness_ev	0.19807863721897592
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.262125
PM7_Electrophilicity_ev	1.7358405714568683
OPENEYE_Name	(3~{S},8~{S},9~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-3-hydroxy-13-methyl-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-7-one
SMILES	C12=C(CCC(C1)O)C3CCC4(C(C3C(=O)C2)CCC4C(C)CCC(=C)C(C)C)C
Canonical_SMILES	O[C@H]1CCC2=C(C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C
InChI	1/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3
InChI_3D	1S/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3/t18-,20+,22-,23-,24+,26-,27-/m1/s1
AuxInfo	1/0/N:21,22,4,23,20,24,25,9,8,12,11,10,13,7,6,26,5,27,1,18,2,14,17,16,3,15,19,29,28/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1s3;s1;s2;s8;;;s11;s10;s2s10;s3s14;s11s15;s12;s7s9;s13s16s17;s19;;;;s5;s24;s5s21s22;s17s23s25;d3;s18;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;6.2089,7.2839,0;6.3847,6.2994,0;2.6037,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;5.2163,2.0206,0;6.9852,5.0191,0;7.6651,6.9,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;7.3251,5.9595,0;4.0908,4.366,0;4.3402,-.4988,0;-.5953,-1.6456,0;6.5912,7.6061,0;5.7386,7.4538,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.515,5.189,0;7.4554,4.8491,0;6.8152,4.5488,0;8.1353,6.73,0;7.1949,7.0699,0;7.835,7.3702,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;7.7954,5.7895,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187609_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187609_t0.sdf