CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08619 (8234)

Formula C₂₃H₃₂O₅

MW 388.5

InChIKey CJQNBXFUHQZFOE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

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 2.83

logP 4.2949

PSA 80.67

MR 106.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.40219

PM7_Total_Energy_ev -4735.48173

PM7_Electronic_Energy_ev -41188.48929

PM7_Dipole_Debye 4.09252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 396

PM7_COSMO_Volue_cubic_ang 484.91

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.503683200041013

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)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@]12C

InChI 1/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

AuxInfo 1/1/N:20,21,6,8,10,12,22,23,7,11,9,13,1,2,3,14,16,15,17,4,5,18,19,24,25,27,26,28/E:(25,26)/F:20,21,6,8,10,12,22,23,7,11,9,13,1,2,3,14,16,15,17,4,5,18,19,24,27,25,26,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s12;s2s9s15;s13s16s17;s18;s19;s4;s5s22;d3;d4;d5;s4;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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 DB08619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.sdf

Formula	C₂₃H₃₂O₅
MW	388.5
InChIKey	CJQNBXFUHQZFOE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
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	2.83
logP	4.2949
PSA	80.67
MR	106.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.40219
PM7_Total_Energy_ev	-4735.48173
PM7_Electronic_Energy_ev	-41188.48929
PM7_Dipole_Debye	4.09252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	396
PM7_COSMO_Volue_cubic_ang	484.91
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.503683200041013
OPENEYE_Name	4-[[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid
SMILES	C1=C2CCC3C(C2(CCC1=O)C)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@]12C
InChI	1/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
AuxInfo	1/1/N:20,21,6,8,10,12,22,23,7,11,9,13,1,2,3,14,16,15,17,4,5,18,19,24,25,27,26,28/E:(25,26)/F:20,21,6,8,10,12,22,23,7,11,9,13,1,2,3,14,16,15,17,4,5,18,19,24,27,25,26,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s12;s2s9s15;s13s16s17;s18;s19;s4;s5s22;d3;d4;d5;s4;s5s17;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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	DB08619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08619.sdf