CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04630_t0 (4941)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey PQSUYGKTWSAVDQ-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 5

Unbranched_Chain 2

Chiral_Centers 7

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 0.21

logP 1.8457

PSA 91.67

MR 96.5346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.16068

PM7_Total_Energy_ev -4434.15658

PM7_Electronic_Energy_ev -38721.15382

PM7_Dipole_Debye 2.82981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 344.8

PM7_COSMO_Volue_cubic_ang 438.77

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.5351552351193525

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C=O)C(=O)CO

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

InChI 1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3

InChI_3D 1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

AuxInfo 1/0/N:20,6,8,11,10,7,9,1,12,21,4,2,3,14,15,13,17,5,16,18,19,26,23,22,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s5s10;s8;s11s14;s14;s12s16;s2s9s16;s4s12s13s15;s18;s5;d3;d4;d5;s17;s21;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;5.2163,2.0206,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;6.0059,5.3067,0;-.8653,-.5013,0;5.2188,1.0206,0;7.3306,4.1908,0;1.9981,4.1641,0;5.6656,6.247,0;.8677,-.9977,0;5.6487,2.2717,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;5.1734,6.3348,0;

Duplicates DB04630_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	PQSUYGKTWSAVDQ-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	5
Unbranched_Chain	2
Chiral_Centers	7
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	0.21
logP	1.8457
PSA	91.67
MR	96.5346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.16068
PM7_Total_Energy_ev	-4434.15658
PM7_Electronic_Energy_ev	-38721.15382
PM7_Dipole_Debye	2.82981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	344.8
PM7_COSMO_Volue_cubic_ang	438.77
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.5351552351193525
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{R},14~{S},17~{S})-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C=O)C(=O)CO
Canonical_SMILES	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3
InChI_3D	1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
AuxInfo	1/0/N:20,6,8,11,10,7,9,1,12,21,4,2,3,14,15,13,17,5,16,18,19,26,23,22,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s5s10;s8;s11s14;s14;s12s16;s2s9s16;s4s12s13s15;s18;s5;d3;d4;d5;s17;s21;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;5.2163,2.0206,0;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;6.0059,5.3067,0;-.8653,-.5013,0;5.2188,1.0206,0;7.3306,4.1908,0;1.9981,4.1641,0;5.6656,6.247,0;.8677,-.9977,0;5.6487,2.2717,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;5.1734,6.3348,0;
Duplicates	DB04630_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04630_t0.sdf