CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14544_t1 (11896)

Formula C₂₆H₃₈O₆

MW 446.58

InChIKey MRLCOMUIQVTAFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 8

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 2.78

logP 3.5211

PSA 100.9

MR 121.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.58146

PM7_Total_Energy_ev -5479.35733

PM7_Electronic_Energy_ev -54348.67503

PM7_Dipole_Debye 3.32179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 434.29

PM7_COSMO_Volue_cubic_ang 558.32

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.4617951705418415

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(C=O)O)OC(=O)CCCC

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

InChI 1/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,15,18-21,23,29-30H,4-12,14H2,1-3H3

InChI_3D 1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,15,18-21,23,29-30H,4-12,14H2,1-3H3/t18-,19-,20-,21+,23+,24-,25-,26-/m0/s1

AuxInfo 1/0/N:22,20,21,25,26,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,31,27,30,28,29,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22;s24s25;d3;s4;d5;s16;d23;s5s18;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;6.0801,8.0045,0;6.9904,5.1312,0;3.7863,6.071,0;5.3155,7.36,0;4.5509,6.7155,0;-.8653,-.5013,0;7.1109,3.7221,0;5.4152,5.4823,0;1.9981,4.1641,0;7.9748,4.9556,0;4.0908,4.366,0;.8677,-.9977,0;5.9637,4.6885,0;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;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;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;6.4024,7.6222,0;5.7579,8.3868,0;6.4624,8.3267,0;6.8202,5.6013,0;3.464,6.4534,0;3.404,5.7488,0;4.9933,7.7423,0;5.6378,6.9777,0;4.8731,6.3332,0;4.2287,7.0978,0;7.5811,3.8922,0;1.5057,4.2509,0;

Duplicates DB14544_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.sdf

Formula	C₂₆H₃₈O₆
MW	446.58
InChIKey	MRLCOMUIQVTAFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	8
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	2.78
logP	3.5211
PSA	100.9
MR	121.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.58146
PM7_Total_Energy_ev	-5479.35733
PM7_Electronic_Energy_ev	-54348.67503
PM7_Dipole_Debye	3.32179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	434.29
PM7_COSMO_Volue_cubic_ang	558.32
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.4617951705418415
OPENEYE_Name	[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11-hydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(C=O)O)OC(=O)CCCC
Canonical_SMILES	CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)[C@@H](C=O)O
InChI	1/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,15,18-21,23,29-30H,4-12,14H2,1-3H3
InChI_3D	1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,15,18-21,23,29-30H,4-12,14H2,1-3H3/t18-,19-,20-,21+,23+,24-,25-,26-/m0/s1
AuxInfo	1/0/N:22,20,21,25,26,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,31,27,30,28,29,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22;s24s25;d3;s4;d5;s16;d23;s5s18;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s26;s26;s28;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;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;6.0801,8.0045,0;6.9904,5.1312,0;3.7863,6.071,0;5.3155,7.36,0;4.5509,6.7155,0;-.8653,-.5013,0;7.1109,3.7221,0;5.4152,5.4823,0;1.9981,4.1641,0;7.9748,4.9556,0;4.0908,4.366,0;.8677,-.9977,0;5.9637,4.6885,0;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;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;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;6.4024,7.6222,0;5.7579,8.3868,0;6.4624,8.3267,0;6.8202,5.6013,0;3.464,6.4534,0;3.404,5.7488,0;4.9933,7.7423,0;5.6378,6.9777,0;4.8731,6.3332,0;4.2287,7.0978,0;7.5811,3.8922,0;1.5057,4.2509,0;
Duplicates	DB14544_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14544_t1.sdf