CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13185_t0 (10926)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey KHKDIUPVDIEHAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.8961

PSA 63.6

MR 118.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.29253

PM7_Total_Energy_ev -4889.60049

PM7_Electronic_Energy_ev -44867.24983

PM7_Dipole_Debye 4.74032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 439.93

PM7_COSMO_Volue_cubic_ang 535.18

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 2.512339361464613

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

SMILES C1(=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC5CCCC5)C)O

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@H]12)O)CCC1CCCC1

InChI 1/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3

InChI_3D 1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1

AuxInfo 1/0/N:24,9,10,13,14,26,7,5,8,11,6,15,25,12,16,21,17,19,18,2,20,3,22,4,1,23,27,28,29,30/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;;s9;s10;s11;s12;s2s8;s7;s12s17s18;s11s18;s13s14;s15;s16s20s22;s23;s4;s21s25;d3;d4;s1;s4s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;.4216,7.889,0;.5571,8.8814,0;6.0915,1.5061,0;2.5967,2.5196,0;1.3223,7.4514,0;1.546,9.0578,0;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;2.014,8.1737,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.4152,5.4823,0;.8676,-1.4977,0;4.0908,4.366,0;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;-.0639,8.0084,0;.2517,7.4187,0;.521,9.3801,0;.0574,8.8972,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.0584,7.0268,0;1.7174,7.1449,0;2.0097,9.2448,0;1.4078,9.5383,0;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;2.4284,8.4534,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.3005,-1.7478,0;

Duplicates DB13185_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	KHKDIUPVDIEHAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.8961
PSA	63.6
MR	118.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.29253
PM7_Total_Energy_ev	-4889.60049
PM7_Electronic_Energy_ev	-44867.24983
PM7_Dipole_Debye	4.74032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	439.93
PM7_COSMO_Volue_cubic_ang	535.18
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	2.512339361464613
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILES	C1(=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC5CCCC5)C)O
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@H]12)O)CCC1CCCC1
InChI	1/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3
InChI_3D	1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1
AuxInfo	1/0/N:24,9,10,13,14,26,7,5,8,11,6,15,25,12,16,21,17,19,18,2,20,3,22,4,1,23,27,28,29,30/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;;s9;s10;s11;s12;s2s8;s7;s12s17s18;s11s18;s13s14;s15;s16s20s22;s23;s4;s21s25;d3;d4;s1;s4s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s29;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;.4216,7.889,0;.5571,8.8814,0;6.0915,1.5061,0;2.5967,2.5196,0;1.3223,7.4514,0;1.546,9.0578,0;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;2.014,8.1737,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;3.7863,6.071,0;3.1418,6.8357,0;-.8653,-.5013,0;5.4152,5.4823,0;.8676,-1.4977,0;4.0908,4.366,0;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;-.0639,8.0084,0;.2517,7.4187,0;.521,9.3801,0;.0574,8.8972,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;1.0584,7.0268,0;1.7174,7.1449,0;2.0097,9.2448,0;1.4078,9.5383,0;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;2.4284,8.4534,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.1686,6.3933,0;3.404,5.7488,0;2.7595,6.5134,0;3.5241,7.1579,0;1.3005,-1.7478,0;
Duplicates	DB13185_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t0.sdf