CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13185_t1 (10927)

Formula C₂₆H₃₈O₄

MW 414.58

InChIKey HTNIWVLUZVMSEC-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 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.2693

PSA 60.44

MR 117.951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.83347

PM7_Total_Energy_ev -4889.65272

PM7_Electronic_Energy_ev -44923.82782

PM7_Dipole_Debye 5.17855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 439.3

PM7_COSMO_Volue_cubic_ang 538.39

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.7092342757135164

OPENEYE_Name [(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3,4-dioxo-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

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

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CCC(=O)C2=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/h16-21,23H,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/h16-21,23H,2-15H2,1H3/t17-,18-,19-,20-,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:s1;s1;;s2;s3;s5;s6;;s9;;;s9;s10;s11;s12;s2s8;s7;s12s17s18;s11s18;s13s14;s15;s16s20s22;s23;s4;s21s25;d3;d4;d1;s4s22;s2;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;/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;2.1698,.2505,0;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;

Duplicates DB13185_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.sdf

Formula	C₂₆H₃₈O₄
MW	414.58
InChIKey	HTNIWVLUZVMSEC-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	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.2693
PSA	60.44
MR	117.951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.83347
PM7_Total_Energy_ev	-4889.65272
PM7_Electronic_Energy_ev	-44923.82782
PM7_Dipole_Debye	5.17855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	439.3
PM7_COSMO_Volue_cubic_ang	538.39
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.7092342757135164
OPENEYE_Name	[(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3,4-dioxo-1,2,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILES	C1(=O)C2CCC3C(C2CCC1=O)CCC4(C3CCC4OC(=O)CCC5CCCC5)C
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@@H]1CCC(=O)C2=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/h16-21,23H,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/h16-21,23H,2-15H2,1H3/t17-,18-,19-,20-,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:s1;s1;;s2;s3;s5;s6;;s9;;;s9;s10;s11;s12;s2s8;s7;s12s17s18;s11s18;s13s14;s15;s16s20s22;s23;s4;s21s25;d3;d4;d1;s4s22;s2;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;/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;2.1698,.2505,0;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;
Duplicates	DB13185_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13185_t1.sdf