CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14541 (11892)

Formula C₂₉H₄₂O₆

MW 486.65

InChIKey DLVOSEUFIRPIRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.3029

PSA 100.9

MR 134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.28917

PM7_Total_Energy_ev -5902.26411

PM7_Electronic_Energy_ev -58252.03621

PM7_Dipole_Debye 5.10231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 489.53

PM7_COSMO_Volue_cubic_ang 615.22

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.4617995952454144

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CCC5CCCC5)O

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

InChI 1/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3

InChI_3D 1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

AuxInfo 1/0/N:25,26,10,11,13,14,29,6,8,28,7,12,9,15,1,16,27,20,2,3,17,18,21,4,5,19,22,24,23,30,33,31,32,34,35/E:(3,4)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s10;s11;s12;;s8;s12s17;s17;s13s14;s16s19;s2s9s19;s4s15;s16s18s23;s22;s24;s4;s5;s20s28;d3;d4;d5;s21;s23;s5s27;s1;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;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;4.4477,11.1858,0;3.5203,11.5643,0;6.0915,1.5061,0;4.3766,10.1869,0;2.8734,10.7959,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4053,9.9488,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;4.3409,7.3629,0;4.0007,8.3032,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;.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;4.5868,11.666,0;4.9399,11.098,0;3.1064,11.8449,0;3.7563,12.0051,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8763,10.2033,0;4.4446,9.6916,0;2.4797,10.4877,0;2.5262,11.1557,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.9559,9.7296,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;4.4709,8.4733,0;3.5305,8.1331,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB14541

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.sdf

Formula	C₂₉H₄₂O₆
MW	486.65
InChIKey	DLVOSEUFIRPIRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.3029
PSA	100.9
MR	134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.28917
PM7_Total_Energy_ev	-5902.26411
PM7_Electronic_Energy_ev	-58252.03621
PM7_Dipole_Debye	5.10231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	489.53
PM7_COSMO_Volue_cubic_ang	615.22
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.4617995952454144
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3-cyclopentylpropanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CCC5CCCC5)O
Canonical_SMILES	O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1
InChI	1/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3
InChI_3D	1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
AuxInfo	1/0/N:25,26,10,11,13,14,29,6,8,28,7,12,9,15,1,16,27,20,2,3,17,18,21,4,5,19,22,24,23,30,33,31,32,34,35/E:(3,4)(5,6)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s10;s11;s12;;s8;s12s17;s17;s13s14;s16s19;s2s9s19;s4s15;s16s18s23;s22;s24;s4;s5;s20s28;d3;d4;d5;s21;s23;s5s27;s1;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;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;4.4477,11.1858,0;3.5203,11.5643,0;6.0915,1.5061,0;4.3766,10.1869,0;2.8734,10.7959,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4053,9.9488,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;4.3409,7.3629,0;4.0007,8.3032,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;.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;4.5868,11.666,0;4.9399,11.098,0;3.1064,11.8449,0;3.7563,12.0051,0;6.5915,1.5055,0;6.0908,1.0061,0;4.8763,10.2033,0;4.4446,9.6916,0;2.4797,10.4877,0;2.5262,11.1557,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.9559,9.7296,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;4.4709,8.4733,0;3.5305,8.1331,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB14541
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14541.sdf