CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14681_t0 (11971)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey MFYSYFVPBJMHGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.9898

PSA 91.67

MR 96.5726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.52996

PM7_Total_Energy_ev -4434.64556

PM7_Electronic_Energy_ev -38680.777

PM7_Dipole_Debye 4.78412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 343.26

PM7_COSMO_Volue_cubic_ang 440.17

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 9.583

PM7_Global_Hardness_ev 4.7915

PM7_Global_Softness_ev 0.20870291140561412

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.197875

PM7_Electrophilicity_ev 2.6913453250547845

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)CO)O)C

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

InChI 1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3

InChI_3D 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,6,9,7,11,10,12,1,8,21,2,3,14,15,4,5,13,16,18,17,26,22,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s16;s18;s5;d3;d4;d5;s17;s21;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6656,6.247,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates DB14681_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	MFYSYFVPBJMHGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.9898
PSA	91.67
MR	96.5726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.52996
PM7_Total_Energy_ev	-4434.64556
PM7_Electronic_Energy_ev	-38680.777
PM7_Dipole_Debye	4.78412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	343.26
PM7_COSMO_Volue_cubic_ang	440.17
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	9.583
PM7_Global_Hardness_ev	4.7915
PM7_Global_Softness_ev	0.20870291140561412
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.197875
PM7_Electrophilicity_ev	2.6913453250547845
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)CO)O)C
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
InChI_3D	1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,6,9,7,11,10,12,1,8,21,2,3,14,15,4,5,13,16,18,17,26,22,23,24,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s6;s7;;s11;s4;s9s13;s11s14;s2s10s13;s5s12;s8s15s17;s16;s18;s5;d3;d4;d5;s17;s21;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6656,6.247,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	DB14681_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14681_t0.sdf