CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13954 (11726)

Formula C₂₆H₃₆O₃

MW 396.57

InChIKey UOACKFBJUYNSLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.1305

PSA 46.53

MR 117.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.49789

PM7_Total_Energy_ev -4567.26383

PM7_Electronic_Energy_ev -41670.26964

PM7_Dipole_Debye 3.43833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 426.48

PM7_COSMO_Volue_cubic_ang 515.33

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.0716804444444445

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCC5CCCC5)C)O

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1

InChI 1/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3

InChI_3D 1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1

AuxInfo 1/0/N:24,10,11,14,15,26,8,2,9,1,13,16,25,12,17,3,21,5,6,4,18,19,20,22,7,23,28,27,29/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;;s10;s11;s13;s12;s4s12;s9s18;s13s19;s14s15;s16;s17s20s22;s23;s7;s21s25;d7;s6;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s28;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;.4216,7.889,0;.5571,8.8814,0;2.5967,2.5196,0;6.0915,1.5061,0;1.3223,7.4514,0;1.546,9.0578,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;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;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.0639,8.0084,0;.2517,7.4187,0;.521,9.3801,0;.0574,8.8972,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;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;2.6027,1.0123,0;3.4764,1.5071,0;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;-.8646,-1.0013,0;

Duplicates DB13954

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.sdf

Formula	C₂₆H₃₆O₃
MW	396.57
InChIKey	UOACKFBJUYNSLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.1305
PSA	46.53
MR	117.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.49789
PM7_Total_Energy_ev	-4567.26383
PM7_Electronic_Energy_ev	-41670.26964
PM7_Dipole_Debye	3.43833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	426.48
PM7_COSMO_Volue_cubic_ang	515.33
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.0716804444444445
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCC5CCCC5)C)O
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1
InChI	1/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3
InChI_3D	1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
AuxInfo	1/0/N:24,10,11,14,15,26,8,2,9,1,13,16,25,12,17,3,21,5,6,4,18,19,20,22,7,23,28,27,29/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s8;;s10;;;s10;s11;s13;s12;s4s12;s9s18;s13s19;s14s15;s16;s17s20s22;s23;s7;s21s25;d7;s6;s7s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s28;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;.4216,7.889,0;.5571,8.8814,0;2.5967,2.5196,0;6.0915,1.5061,0;1.3223,7.4514,0;1.546,9.0578,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;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;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.0639,8.0084,0;.2517,7.4187,0;.521,9.3801,0;.0574,8.8972,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;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;2.6027,1.0123,0;3.4764,1.5071,0;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;-.8646,-1.0013,0;
Duplicates	DB13954
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13954.sdf