CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16002 (12718)

Formula C₂₅H₃₈O₃

MW 386.57

InChIKey PPYHLSBUTAPNGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.8663

PSA 43.37

MR 114.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.39976

PM7_Total_Energy_ev -4471.56827

PM7_Electronic_Energy_ev -41550.29635

PM7_Dipole_Debye 5.67354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 418.44

PM7_COSMO_Volue_cubic_ang 512.4

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.4582869990775853

OPENEYE_Name [(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] 4-methylpentanoate

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CCC(C)C)C

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

InChI 1/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3

InChI_3D 1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1

AuxInfo 1/0/N:21,22,19,20,24,5,7,9,11,23,6,10,8,12,1,25,2,3,13,15,14,16,4,17,18,26,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;;;s4;s23;s21s22s24;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;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;3.7453,7.6713,0;2.3362,7.7914,0;4.2697,5.4976,0;3.6252,6.2622,0;2.9807,7.0268,0;-.8653,-.5013,0;5.8986,4.9088,0;4.5742,3.7925,0;.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;4.0675,7.289,0;3.4231,8.0536,0;4.1276,7.9935,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;4.652,5.8198,0;3.8873,5.1753,0;4.0075,6.5844,0;3.2429,5.94,0;2.5984,6.7046,0;

Duplicates DB16002

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.sdf

Formula	C₂₅H₃₈O₃
MW	386.57
InChIKey	PPYHLSBUTAPNGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.8663
PSA	43.37
MR	114.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.39976
PM7_Total_Energy_ev	-4471.56827
PM7_Electronic_Energy_ev	-41550.29635
PM7_Dipole_Debye	5.67354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	418.44
PM7_COSMO_Volue_cubic_ang	512.4
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.4582869990775853
OPENEYE_Name	[(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] 4-methylpentanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OC(=O)CCC(C)C)C
Canonical_SMILES	CC(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
InChI	1/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3
InChI_3D	1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
AuxInfo	1/0/N:21,22,19,20,24,5,7,9,11,23,6,10,8,12,1,25,2,3,13,15,14,16,4,17,18,26,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;;;s4;s23;s21s22s24;d3;d4;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:.8679,-.4977,0;1.7371,0,0;;4.9141,4.733,0;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;3.7453,7.6713,0;2.3362,7.7914,0;4.2697,5.4976,0;3.6252,6.2622,0;2.9807,7.0268,0;-.8653,-.5013,0;5.8986,4.9088,0;4.5742,3.7925,0;.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;4.0675,7.289,0;3.4231,8.0536,0;4.1276,7.9935,0;2.7185,8.1137,0;1.9539,7.4692,0;2.014,8.1737,0;4.652,5.8198,0;3.8873,5.1753,0;4.0075,6.5844,0;3.2429,5.94,0;2.5984,6.7046,0;
Duplicates	DB16002
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16002.sdf