CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09383_t1 (8986)

Formula C₂₂H₂₈O₅

MW 372.46

InChIKey DWAIRFPEDGAVPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

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 1.27

logP 2.0102

PSA 91.67

MR 100.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.50292

PM7_Total_Energy_ev -4556.50971

PM7_Electronic_Energy_ev -40787.19568

PM7_Dipole_Debye 6.84066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 347.26

PM7_COSMO_Volue_cubic_ang 449.89

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 2.8899

OPENEYE_Name (2~{S})-2-hydroxy-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

SMILES C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CC(C4(C(C=O)O)O)C)C)C

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

InChI 1/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,11-12,15-16,18-19,26-27H,4-5,8,10H2,1-3H3

InChI_3D 1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,11-12,15-16,18-19,26-27H,4-5,8,10H2,1-3H3/t12-,15-,16-,18+,19+,20-,21-,22-/m0/s1

AuxInfo 1/0/N:19,20,21,8,10,1,3,11,2,9,22,15,4,5,13,14,6,7,12,16,18,17,27,23,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s6;s8;;s6;s10s12;s11s13;s11;s3s4s12;s7s15;s9s14s17;s15;s16;s18;s7;d5;d6;s7;s17;d22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;1.7301,3.0186,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;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;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;

Duplicates DB09383_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.sdf

Formula	C₂₂H₂₈O₅
MW	372.46
InChIKey	DWAIRFPEDGAVPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
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	1.27
logP	2.0102
PSA	91.67
MR	100.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.50292
PM7_Total_Energy_ev	-4556.50971
PM7_Electronic_Energy_ev	-40787.19568
PM7_Dipole_Debye	6.84066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	347.26
PM7_COSMO_Volue_cubic_ang	449.89
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	2.8899
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(=O)CC4(C3CC(C4(C(C=O)O)O)C)C)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
InChI	1/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,11-12,15-16,18-19,26-27H,4-5,8,10H2,1-3H3
InChI_3D	1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,11-12,15-16,18-19,26-27H,4-5,8,10H2,1-3H3/t12-,15-,16-,18+,19+,20-,21-,22-/m0/s1
AuxInfo	1/0/N:19,20,21,8,10,1,3,11,2,9,22,15,4,5,13,14,6,7,12,16,18,17,27,23,24,25,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s6;s8;;s6;s10s12;s11s13;s11;s3s4s12;s7s15;s9s14s17;s15;s16;s18;s7;d5;d6;s7;s17;d22;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;7.8153,2.2074,0;1.7357,2.0056,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;1.7301,3.0186,0;4.8555,5.0105,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;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;3.6163,5.6008,0;4.7675,5.5027,0;6.8384,4.2786,0;
Duplicates	DB09383_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09383_t1.sdf