CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08308 (7892)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey IRQUJNVGEAJGSD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.9048

PSA 80.67

MR 101.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.17209

PM7_Total_Energy_ev -4585.63778

PM7_Electronic_Energy_ev -38852.36179

PM7_Dipole_Debye 4.65366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 388.42

PM7_COSMO_Volue_cubic_ang 464.13

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.479382610252737

OPENEYE_Name 4-[[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC(=O)O)C

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

InChI 1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

AuxInfo 1/1/N:20,6,7,8,9,10,12,21,22,11,13,1,2,3,14,16,15,17,18,4,5,19,23,24,26,25,27/E:(24,25)/F:20,6,7,8,9,10,12,21,22,11,13,1,2,3,14,16,15,17,18,4,5,19,23,26,24,25,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s2s9;s8;s11s14s15;s10s15;s12;s13s17s18;s19;s4;s5s21;d3;d4;d5;s4;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.4973,7.6003,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;1.5129,7.4244,0;5.4152,5.4823,0;2.8372,8.5407,0;4.0908,4.366,0;.8677,-.9977,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;2.515,8.923,0;

Duplicates DB08308

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	IRQUJNVGEAJGSD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.9048
PSA	80.67
MR	101.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.17209
PM7_Total_Energy_ev	-4585.63778
PM7_Electronic_Energy_ev	-38852.36179
PM7_Dipole_Debye	4.65366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	388.42
PM7_COSMO_Volue_cubic_ang	464.13
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.479382610252737
OPENEYE_Name	4-[[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
AuxInfo	1/1/N:20,6,7,8,9,10,12,21,22,11,13,1,2,3,14,16,15,17,18,4,5,19,23,24,26,25,27/E:(24,25)/F:20,6,7,8,9,10,12,21,22,11,13,1,2,3,14,16,15,17,18,4,5,19,23,26,24,25,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s2s9;s8;s11s14s15;s10s15;s12;s13s17s18;s19;s4;s5s21;d3;d4;d5;s4;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s22;s22;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.4973,7.6003,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.1418,6.8357,0;3.7863,6.071,0;-.8653,-.5013,0;1.5129,7.4244,0;5.4152,5.4823,0;2.8372,8.5407,0;4.0908,4.366,0;.8677,-.9977,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.7595,6.5134,0;3.5241,7.1579,0;4.1686,6.3933,0;3.404,5.7488,0;2.515,8.923,0;
Duplicates	DB08308
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08308.sdf