CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00635_t0 (698)

Formula C₂₁H₂₆O₅

MW 358.43

InChIKey XOFYZVNMUHMLCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

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 0.72

logP 1.7658

PSA 91.67

MR 96.0986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.81532

PM7_Total_Energy_ev -4406.85932

PM7_Electronic_Energy_ev -37856.85373

PM7_Dipole_Debye 6.71762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 339.16

PM7_COSMO_Volue_cubic_ang 431.2

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 2.9167047261009666

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

SMILES C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)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)C=C[C@]12C

InChI 1/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3

InChI_3D 1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,8,10,1,11,3,12,2,9,21,4,5,14,15,6,7,13,16,18,17,26,22,23,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s6;s8;;s11;s6;s10s13;s11s14;s3s4s13;s7s12;s9s15s17;s16;s18;s7;d5;d6;d7;s17;s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;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;1.7357,2.0056,0;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;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;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 DB00635_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.sdf

Formula	C₂₁H₂₆O₅
MW	358.43
InChIKey	XOFYZVNMUHMLCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
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	0.72
logP	1.7658
PSA	91.67
MR	96.0986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.81532
PM7_Total_Energy_ev	-4406.85932
PM7_Electronic_Energy_ev	-37856.85373
PM7_Dipole_Debye	6.71762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	339.16
PM7_COSMO_Volue_cubic_ang	431.2
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	2.9167047261009666
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)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)C=C[C@]12C
InChI	1/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
InChI_3D	1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,8,10,1,11,3,12,2,9,21,4,5,14,15,6,7,13,16,18,17,26,22,23,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s6;s8;;s11;s6;s10s13;s11s14;s3s4s13;s7s12;s9s15s17;s16;s18;s7;d5;d6;d7;s17;s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;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;1.7357,2.0056,0;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;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;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	DB00635_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00635_t0.sdf