CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13208_t1 (10937)

Formula C₂₂H₂₈O₅

MW 372.46

InChIKey DHGAHYUNIRQLOW-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 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.7221

PSA 94.83

MR 101.393

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.18519

PM7_Total_Energy_ev -4555.74902

PM7_Electronic_Energy_ev -40899.1186

PM7_Dipole_Debye 4.98468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.805

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 348.39

PM7_COSMO_Volue_cubic_ang 453.5

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.805

PM7_Energy_Gap_ev 9.347

PM7_Global_Hardness_ev 4.6735

PM7_Global_Softness_ev 0.21397239756071468

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.168375

PM7_Electrophilicity_ev 2.817191853000963

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

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

Canonical_SMILES O=C[C@H]([C@@]1(O)C(=C)C[C@@H]2[C@]1(C)C[C@H](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/h6-7,9,11,15-19,25-27H,1,4-5,8,10H2,2-3H3

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/h6-7,9,11,15-19,25-27H,1,4-5,8,10H2,2-3H3/t15-,16-,17-,18+,19+,20-,21-,22-/m0/s1

AuxInfo 1/0/N:7,20,21,9,11,1,3,10,2,12,22,6,4,5,14,13,16,8,15,17,19,18,27,23,25,24,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s6;s9;;s10;s11s13;s14;s12s15;s3s4s15;s6s8;s12s13s18;s17;s19;s8;d5;s8;s16;s18;d22;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0928,2.5162,0;7.6115,3.3857,0;4.0908,4.366,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;5.8629,3.7927,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.6134,3.8857,0;8.0436,3.1341,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;1.29,2.726,0;6.3552,3.705,0;

Duplicates DB13208_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.sdf

Formula	C₂₂H₂₈O₅
MW	372.46
InChIKey	DHGAHYUNIRQLOW-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	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.7221
PSA	94.83
MR	101.393
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.18519
PM7_Total_Energy_ev	-4555.74902
PM7_Electronic_Energy_ev	-40899.1186
PM7_Dipole_Debye	4.98468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.805
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	348.39
PM7_COSMO_Volue_cubic_ang	453.5
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.805
PM7_Energy_Gap_ev	9.347
PM7_Global_Hardness_ev	4.6735
PM7_Global_Softness_ev	0.21397239756071468
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.168375
PM7_Electrophilicity_ev	2.817191853000963
OPENEYE_Name	(2~{S})-2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-16-methylene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(=C)C4(C(C=O)O)O)C)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)C(=C)C[C@@H]2[C@]1(C)C[C@H](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/h6-7,9,11,15-19,25-27H,1,4-5,8,10H2,2-3H3
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/h6-7,9,11,15-19,25-27H,1,4-5,8,10H2,2-3H3/t15-,16-,17-,18+,19+,20-,21-,22-/m0/s1
AuxInfo	1/0/N:7,20,21,9,11,1,3,10,2,12,22,6,4,5,14,13,16,8,15,17,19,18,27,23,25,24,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s6;s9;;s10;s11s13;s14;s12s15;s3s4s15;s6s8;s12s13s18;s17;s19;s8;d5;s8;s16;s18;d22;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0928,2.5162,0;7.6115,3.3857,0;4.0908,4.366,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;5.8629,3.7927,0;2.4619,4.9548,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.6134,3.8857,0;8.0436,3.1341,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;1.29,2.726,0;6.3552,3.705,0;
Duplicates	DB13208_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13208_t1.sdf