CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14644 (11933)

Formula C₂₆H₃₄O₈

MW 474.55

InChIKey IMBXEJJVJRTNOW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.2193

PSA 138.2

MR 122.99

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.69708

PM7_Total_Energy_ev -6015.64133

PM7_Electronic_Energy_ev -55930.62762

PM7_Dipole_Debye 3.82633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 455.95

PM7_COSMO_Volue_cubic_ang 568.87

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.840142746169506

OPENEYE_Name 4-[2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O)C)C

Canonical_SMILES OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C

InChI 1/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1

AuxInfo 1/1/N:21,22,23,25,26,1,9,3,10,11,2,12,24,13,5,15,14,4,17,6,7,8,16,18,20,19,27,32,28,29,31,30,33,34/E:(30,31)/F:21,22,23,25,26,1,9,3,10,11,2,12,24,13,5,15,14,4,17,6,7,8,16,18,20,19,27,32,28,31,29,30,33,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s15;s12s16;s3s4s16;s6s10;s12s14s19;s13;s18;s20;s6;s7;s8s25;d5;d6;d7;d8;s7;s17;s19;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;3.6605,9.2436,0;4.6812,6.4225,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;4.0007,8.3032,0;4.3409,7.3629,0;-.8653,-.5013,0;7.3306,4.1908,0;4.3047,10.0084,0;4.0369,5.6577,0;2.676,9.4191,0;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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;4.4709,8.4733,0;3.5305,8.1331,0;3.8708,7.1928,0;4.8111,7.533,0;2.5059,9.8892,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB14644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.sdf

Formula	C₂₆H₃₄O₈
MW	474.55
InChIKey	IMBXEJJVJRTNOW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.2193
PSA	138.2
MR	122.99
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.69708
PM7_Total_Energy_ev	-6015.64133
PM7_Electronic_Energy_ev	-55930.62762
PM7_Dipole_Debye	3.82633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	455.95
PM7_COSMO_Volue_cubic_ang	568.87
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.840142746169506
OPENEYE_Name	4-[2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O)C)C
Canonical_SMILES	OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
InChI	1/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
AuxInfo	1/1/N:21,22,23,25,26,1,9,3,10,11,2,12,24,13,5,15,14,4,17,6,7,8,16,18,20,19,27,32,28,29,31,30,33,34/E:(30,31)/F:21,22,23,25,26,1,9,3,10,11,2,12,24,13,5,15,14,4,17,6,7,8,16,18,20,19,27,32,28,31,29,30,33,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s9;;;s4s11;s9;s11s14;s15;s12s16;s3s4s16;s6s10;s12s14s19;s13;s18;s20;s6;s7;s8s25;d5;d6;d7;d8;s7;s17;s19;s8s24;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;3.6605,9.2436,0;4.6812,6.4225,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;4.0007,8.3032,0;4.3409,7.3629,0;-.8653,-.5013,0;7.3306,4.1908,0;4.3047,10.0084,0;4.0369,5.6577,0;2.676,9.4191,0;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;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;2.3443,-1.5864,0;1.6399,-1.6483,0;1.578,-.9439,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;4.4709,8.4733,0;3.5305,8.1331,0;3.8708,7.1928,0;4.8111,7.533,0;2.5059,9.8892,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB14644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14644.sdf