CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15717 (5108)

Formula C₂₉H₅₀O₂

MW 430.71

InChIKey DWEXIFLNCXYYAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 7.41

logP 6.9972

PSA 40.46

MR 134.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.95399

PM7_Total_Energy_ev -4829.49874

PM7_Electronic_Energy_ev -51228.09872

PM7_Dipole_Debye 4.90429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev 1.31

PM7_COSMO_Area_square_ang 461.24

PM7_COSMO_Volue_cubic_ang 596.81

PM7_Electron_Affinity_ev -1.31

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -3.921

PM7_Electronigativity_ev 3.921

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 1.469531733894093

OPENEYE_Name (3~{S},4~{S},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4-(hydroxymethyl)-4,10,13-trimethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)(C)CO)O)C)C)C(C)CCCC(C)C

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

InChI 1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3

InChI_3D 1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1

AuxInfo 1/0/N:22,23,21,19,18,20,25,27,26,1,6,4,3,5,7,8,9,24,29,28,2,13,10,11,12,14,16,15,17,31,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;s2s4;s2s5;s3;s6;s7;s9s11s12;s8s10s13;s12s14;s15;s16;s17;;;;s17;;s25;s25;s13s21s26;s22s23s27;s14;s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;5.2163,2.0206,0;-.256,-1.8391,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;1.9909,-1.8399,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-1.7237,.3022,0;2.6326,-2.6068,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.3744,-1.519,0;1.6074,-2.1607,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-2.0447,-.0811,0;3.1251,-2.5207,0;

Duplicates ChEBI15717;ChEBI146140;ChEBI181346_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.sdf

Formula	C₂₉H₅₀O₂
MW	430.71
InChIKey	DWEXIFLNCXYYAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	7.41
logP	6.9972
PSA	40.46
MR	134.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.95399
PM7_Total_Energy_ev	-4829.49874
PM7_Electronic_Energy_ev	-51228.09872
PM7_Dipole_Debye	4.90429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	1.31
PM7_COSMO_Area_square_ang	461.24
PM7_COSMO_Volue_cubic_ang	596.81
PM7_Electron_Affinity_ev	-1.31
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-3.921
PM7_Electronigativity_ev	3.921
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	1.469531733894093
OPENEYE_Name	(3~{S},4~{S},5~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4-(hydroxymethyl)-4,10,13-trimethyl-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)(C)CO)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
InChI	1/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3
InChI_3D	1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
AuxInfo	1/0/N:22,23,21,19,18,20,25,27,26,1,6,4,3,5,7,8,9,24,29,28,2,13,10,11,12,14,16,15,17,31,30/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s5;s7;s2s4;s2s5;s3;s6;s7;s9s11s12;s8s10s13;s12s14;s15;s16;s17;;;;s17;;s25;s25;s13s21s26;s22s23s27;s14;s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;5.2163,2.0206,0;-.256,-1.8391,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;1.9909,-1.8399,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;1.5129,7.4244,0;-1.7237,.3022,0;2.6326,-2.6068,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.3744,-1.519,0;1.6074,-2.1607,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;1.8952,7.7467,0;-2.0447,-.0811,0;3.1251,-2.5207,0;
Duplicates	ChEBI15717;ChEBI146140;ChEBI181346_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15717.sdf