CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109211_s0 (9886)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey ZDNIEANTSDNRKV-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 2

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9467

PSA 34.14

MR 92.433

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.9325

PM7_Total_Energy_ev -3520.05497

PM7_Electronic_Energy_ev -29986.52283

PM7_Dipole_Debye 1.58706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 325.67

PM7_COSMO_Volue_cubic_ang 405.99

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 2.6238826583324726

OPENEYE_Name (6~{S},8~{R},9~{R},10~{S},13~{R},14~{R})-13-methyl-6-prop-2-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

SMILES C#CCC1C2=CC(=O)CCC2C3CCC4(C(=O)CCC4C3C1)C

Canonical_SMILES C#CC[C@@H]1C[C@@H]2[C@H]([C@H]3C1=CC(=O)CC3)CC[C@@]1([C@@H]2CCC1=O)C

InChI 1/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3

InChI_3D 1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15+,16+,18-,19-,21-/m1/s1

AuxInfo 1/0/N:1,20,2,21,7,9,10,8,11,12,13,3,15,5,14,17,4,18,16,6,19,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s5;s6;s7;s8;;s11;;s4s9;s4s13;s10;s11s14;s13s16s17;s6s12s16;s19;s2s15;d5;d6;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;/rC:.6761,-2.7977,0;1.3186,-2.0314,0;.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;1.7358,1.0056,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;1.9612,-1.2652,0;-.8653,-.5013,0;5.2185,4.0279,0;.3548,-3.1808,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.3022,.7566,0;2.9249,-.8821,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.578,-.9439,0;2.3443,-1.5864,0;

Duplicates CHEMBL109211_s0;CHEMBL113739_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	ZDNIEANTSDNRKV-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	2
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9467
PSA	34.14
MR	92.433
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.9325
PM7_Total_Energy_ev	-3520.05497
PM7_Electronic_Energy_ev	-29986.52283
PM7_Dipole_Debye	1.58706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	325.67
PM7_COSMO_Volue_cubic_ang	405.99
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	2.6238826583324726
OPENEYE_Name	(6~{S},8~{R},9~{R},10~{S},13~{R},14~{R})-13-methyl-6-prop-2-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES	C#CCC1C2=CC(=O)CCC2C3CCC4(C(=O)CCC4C3C1)C
Canonical_SMILES	C#CC[C@@H]1C[C@@H]2[C@H]([C@H]3C1=CC(=O)CC3)CC[C@@]1([C@@H]2CCC1=O)C
InChI	1/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3
InChI_3D	1S/C21H26O2/c1-3-4-13-11-18-16(15-6-5-14(22)12-17(13)15)9-10-21(2)19(18)7-8-20(21)23/h1,12-13,15-16,18-19H,4-11H2,2H3/t13-,15+,16+,18-,19-,21-/m1/s1
AuxInfo	1/0/N:1,20,2,21,7,9,10,8,11,12,13,3,15,5,14,17,4,18,16,6,19,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s5;s6;s7;s8;;s11;;s4s9;s4s13;s10;s11s14;s13s16s17;s6s12s16;s19;s2s15;d5;d6;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;/rC:.6761,-2.7977,0;1.3186,-2.0314,0;.8679,-.4977,0;1.7371,0,0;;5.2187,3.0279,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4748,.0023,0;1.7358,1.0056,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;1.9612,-1.2652,0;-.8653,-.5013,0;5.2185,4.0279,0;.3548,-3.1808,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;1.3022,.7566,0;2.9249,-.8821,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.578,-.9439,0;2.3443,-1.5864,0;
Duplicates	CHEMBL109211_s0;CHEMBL113739_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109211_s0.sdf