CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15999 (12715)

Formula C₂₇H₃₈O₆

MW 458.59

InChIKey DNSAKUGJOSFARZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 5

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 3.15

logP 3.6888

PSA 100.9

MR 126.026

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.54055

PM7_Total_Energy_ev -5601.84437

PM7_Electronic_Energy_ev -53253.46199

PM7_Dipole_Debye 5.73479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 466.74

PM7_COSMO_Volue_cubic_ang 572.99

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.8227935620250455

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-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hexanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCCCC)O)C)O)C

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

InChI 1/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3

InChI_3D 1S/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

AuxInfo 1/0/N:22,20,21,25,27,26,24,8,9,1,10,3,11,2,12,23,4,5,13,14,16,6,7,15,17,19,18,28,31,29,30,32,33/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;s6;s7;s22;s24;s25s26;d5;d6;d7;s16;s18;s7s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;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;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;2.98,11.1242,0;6.0059,5.3067,0;4.3409,7.3629,0;3.3202,10.1839,0;4.0007,8.3032,0;3.6605,9.2436,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.5098,10.9541,0;3.4502,11.2944,0;2.8099,11.5944,0;6.4761,5.4768,0;5.5357,5.1366,0;3.8708,7.1928,0;4.8111,7.533,0;3.7904,10.354,0;2.8501,10.0138,0;3.5305,8.1331,0;4.4709,8.4733,0;4.1306,9.4137,0;3.1903,9.0734,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB15999

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.sdf

Formula	C₂₇H₃₈O₆
MW	458.59
InChIKey	DNSAKUGJOSFARZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	5
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	3.15
logP	3.6888
PSA	100.9
MR	126.026
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.54055
PM7_Total_Energy_ev	-5601.84437
PM7_Electronic_Energy_ev	-53253.46199
PM7_Dipole_Debye	5.73479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	466.74
PM7_COSMO_Volue_cubic_ang	572.99
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.8227935620250455
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-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hexanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCCCC)O)C)O)C
Canonical_SMILES	CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3
InChI_3D	1S/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
AuxInfo	1/0/N:22,20,21,25,27,26,24,8,9,1,10,3,11,2,12,23,4,5,13,14,16,6,7,15,17,19,18,28,31,29,30,32,33/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;;s9;s10s13;s13;s12s15;s3s4s15;s6s11;s12s14s18;s17;s19;;s6;s7;s22;s24;s25s26;d5;d6;d7;s16;s18;s7s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;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;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;2.98,11.1242,0;6.0059,5.3067,0;4.3409,7.3629,0;3.3202,10.1839,0;4.0007,8.3032,0;3.6605,9.2436,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;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;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.5098,10.9541,0;3.4502,11.2944,0;2.8099,11.5944,0;6.4761,5.4768,0;5.5357,5.1366,0;3.8708,7.1928,0;4.8111,7.533,0;3.7904,10.354,0;2.8501,10.0138,0;3.5305,8.1331,0;4.4709,8.4733,0;4.1306,9.4137,0;3.1903,9.0734,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB15999
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15999.sdf