CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187701_t0 (102108)

Formula C₂₁H₃₆O₂

MW 320.51

InChIKey ZWQUPIDNCOVROC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 4.387

PSA 40.46

MR 96.4466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.44058

PM7_Total_Energy_ev -3657.95961

PM7_Electronic_Energy_ev -34694.75925

PM7_Dipole_Debye 0.63686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev 3.084

PM7_COSMO_Area_square_ang 330.84

PM7_COSMO_Volue_cubic_ang 431.08

PM7_Electron_Affinity_ev -3.084

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 13.035

PM7_Global_Hardness_ev 6.5175

PM7_Global_Softness_ev 0.1534330648254699

PM7_Chemical_Potential_ev -3.4335

PM7_Electronigativity_ev 3.4335

PM7_Back_Donation_Energy_ev -1.629375

PM7_Electrophilicity_ev 0.9044052359033372

OPENEYE_Name (3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES C1CC2(C(CCC2(C)O)C3C1C4(CCC(CC4CC3C)O)C)C

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

InChI 1/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3

InChI_3D 1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:18,19,20,21,3,1,2,5,4,6,7,8,13,11,14,9,10,12,15,16,17,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;;s1;s2;s7s8;s9s10;s7s12;s3s8;s5s9s11;s4s10;s6s16;s13;s15;s16;s17;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;3.4748,.0023,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;4.4598,.1747,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.9151,1.7591,0;2.1698,.2505,0;3.4764,1.5071,0;3.6452,-.4678,0;-.4925,.0863,0;4.3736,.6672,0;4.546,-.3178,0;4.9523,.261,0;.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;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates ChEBI187701_t0;ChEBI187701_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.sdf

Formula	C₂₁H₃₆O₂
MW	320.51
InChIKey	ZWQUPIDNCOVROC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	4.387
PSA	40.46
MR	96.4466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.44058
PM7_Total_Energy_ev	-3657.95961
PM7_Electronic_Energy_ev	-34694.75925
PM7_Dipole_Debye	0.63686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	3.084
PM7_COSMO_Area_square_ang	330.84
PM7_COSMO_Volue_cubic_ang	431.08
PM7_Electron_Affinity_ev	-3.084
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	13.035
PM7_Global_Hardness_ev	6.5175
PM7_Global_Softness_ev	0.1534330648254699
PM7_Chemical_Potential_ev	-3.4335
PM7_Electronigativity_ev	3.4335
PM7_Back_Donation_Energy_ev	-1.629375
PM7_Electrophilicity_ev	0.9044052359033372
OPENEYE_Name	(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1CC2(C(CCC2(C)O)C3C1C4(CCC(CC4CC3C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C
InChI	1/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3
InChI_3D	1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:18,19,20,21,3,1,2,5,4,6,7,8,13,11,14,9,10,12,15,16,17,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s2;;;s1;s2;s7s8;s9s10;s7s12;s3s8;s5s9s11;s4s10;s6s16;s13;s15;s16;s17;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;3.4748,.0023,0;;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;4.4598,.1747,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;6.3461,4.3663,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;3.9151,1.7591,0;2.1698,.2505,0;3.4764,1.5071,0;3.6452,-.4678,0;-.4925,.0863,0;4.3736,.6672,0;4.546,-.3178,0;4.9523,.261,0;.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;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	ChEBI187701_t0;ChEBI187701_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187701_t0.sdf