CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06730 (6059)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey SIGSPDASOTUPFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

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 3.15

logP 3.6586

PSA 37.3

MR 92.9588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.38744

PM7_Total_Energy_ev -3519.30157

PM7_Electronic_Energy_ev -29822.24809

PM7_Dipole_Debye 3.99367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 326.27

PM7_COSMO_Volue_cubic_ang 400.93

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 9.768

PM7_Global_Hardness_ev 4.884

PM7_Global_Softness_ev 0.20475020475020475

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.221

PM7_Electrophilicity_ev 2.496298525798526

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

SMILES C#CC1(C=CC2C1(CCC3C2CCC4=CC(=O)CCC43)CC)O

Canonical_SMILES C#C[C@]1(O)C=C[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12

InChI 1/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3

InChI_3D 1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:20,1,21,2,8,9,10,11,12,4,13,5,3,6,7,15,17,16,14,19,18,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;s3;s6;s7;s8;s9;;s12;s4;s6s11;s10s14;s12s15s16;s2s5;s13s14s18;;s19s20;d7;s18;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;4.7185,1.1533,0;5.2163,2.0206,0;-.8653,-.5013,0;5.8629,3.7927,0;3.1241,5.5129,0;.8677,-.9977,0;6.4446,1.1521,0;6.5267,2.7646,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7632,0;5.1521,.9044,0;4.2848,1.4022,0;4.4696,.7197,0;5.6499,1.7717,0;5.4652,2.4542,0;5.6928,4.2629,0;

Duplicates DB06730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	SIGSPDASOTUPFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
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	3.15
logP	3.6586
PSA	37.3
MR	92.9588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.38744
PM7_Total_Energy_ev	-3519.30157
PM7_Electronic_Energy_ev	-29822.24809
PM7_Dipole_Debye	3.99367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	326.27
PM7_COSMO_Volue_cubic_ang	400.93
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	9.768
PM7_Global_Hardness_ev	4.884
PM7_Global_Softness_ev	0.20475020475020475
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.221
PM7_Electrophilicity_ev	2.496298525798526
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C#CC1(C=CC2C1(CCC3C2CCC4=CC(=O)CCC43)CC)O
Canonical_SMILES	C#C[C@]1(O)C=C[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3
InChI_3D	1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:20,1,21,2,8,9,10,11,12,4,13,5,3,6,7,15,17,16,14,19,18,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;d3;s3;s6;s7;s8;s9;;s12;s4;s6s11;s10s14;s12s15s16;s2s5;s13s14s18;;s19s20;d7;s18;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;4.7185,1.1533,0;5.2163,2.0206,0;-.8653,-.5013,0;5.8629,3.7927,0;3.1241,5.5129,0;.8677,-.9977,0;6.4446,1.1521,0;6.5267,2.7646,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7632,0;5.1521,.9044,0;4.2848,1.4022,0;4.4696,.7197,0;5.6499,1.7717,0;5.4652,2.4542,0;5.6928,4.2629,0;
Duplicates	DB06730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06730.sdf