CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34186 (10742)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey XSQAQKNJHGGMRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

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 2.39

logP 3.4284

PSA 40.46

MR 89.5876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.08096

PM7_Total_Energy_ev -3424.78984

PM7_Electronic_Energy_ev -28940.66454

PM7_Dipole_Debye 2.43285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev 1.267

PM7_COSMO_Area_square_ang 323.57

PM7_COSMO_Volue_cubic_ang 393.82

PM7_Electron_Affinity_ev -1.267

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 10.252

PM7_Global_Hardness_ev 5.126

PM7_Global_Softness_ev 0.19508388607101054

PM7_Chemical_Potential_ev -3.859

PM7_Electronigativity_ev 3.859

PM7_Back_Donation_Energy_ev -1.2815

PM7_Electrophilicity_ev 1.4525830081935232

OPENEYE_Name (3~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol

SMILES C#CC1(CCC2C1(CCC3C2CCC4=C3CCC(C4)O)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CC[C@H](C2)O

InChI 1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3

InChI_3D 1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3/t14-,16-,17-,18+,19+,20+/m1/s1

AuxInfo 1/0/N:1,20,2,5,9,8,7,10,11,13,12,6,3,17,4,14,15,16,19,18,21,22/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s3;s4;s5;s7;;;s11;s10;s4s10;s8s14;s11s15;s6s9;s2s12;s13s16s18;s19;s17;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;1.7371,0,0;1.7358,1.0056,0;2.6037,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;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;-.5953,-1.6456,0;6.3461,4.3663,0;3.1241,5.5129,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;-.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;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;

Duplicates ChEBI34186

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	XSQAQKNJHGGMRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
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	2.39
logP	3.4284
PSA	40.46
MR	89.5876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.08096
PM7_Total_Energy_ev	-3424.78984
PM7_Electronic_Energy_ev	-28940.66454
PM7_Dipole_Debye	2.43285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	1.267
PM7_COSMO_Area_square_ang	323.57
PM7_COSMO_Volue_cubic_ang	393.82
PM7_Electron_Affinity_ev	-1.267
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	10.252
PM7_Global_Hardness_ev	5.126
PM7_Global_Softness_ev	0.19508388607101054
PM7_Chemical_Potential_ev	-3.859
PM7_Electronigativity_ev	3.859
PM7_Back_Donation_Energy_ev	-1.2815
PM7_Electrophilicity_ev	1.4525830081935232
OPENEYE_Name	(3~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-diol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=C3CCC(C4)O)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CC[C@H](C2)O
InChI	1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3
InChI_3D	1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3/t14-,16-,17-,18+,19+,20+/m1/s1
AuxInfo	1/0/N:1,20,2,5,9,8,7,10,11,13,12,6,3,17,4,14,15,16,19,18,21,22/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s3;s4;s5;s7;;;s11;s10;s4s10;s8s14;s11s15;s6s9;s2s12;s13s16s18;s19;s17;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;1.7371,0,0;1.7358,1.0056,0;2.6037,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;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;-.5953,-1.6456,0;6.3461,4.3663,0;3.1241,5.5129,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;-.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;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;6.176,4.8365,0;
Duplicates	ChEBI34186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34186.sdf