CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181328 (96922)

Formula C₂₆H₄₀O₅

MW 432.6

InChIKey SXNROIKPQUADKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.3436

PSA 80.67

MR 120.967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.72552

PM7_Total_Energy_ev -5212.14451

PM7_Electronic_Energy_ev -50452.77168

PM7_Dipole_Debye 6.81981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev 0.772

PM7_COSMO_Area_square_ang 437.96

PM7_COSMO_Volue_cubic_ang 552.55

PM7_Electron_Affinity_ev -0.772

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 10.571

PM7_Global_Hardness_ev 5.2855

PM7_Global_Softness_ev 0.1891968593321351

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.321375

PM7_Electrophilicity_ev 1.9271291505061017

OPENEYE_Name ethyl (4~{R})-4-[(5~{R},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES C1(=O)CCC2(C(C1)CC(C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)OCC)C)O)C

Canonical_SMILES CCOC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C

InChI 1/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3

InChI_3D 1S/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:21,22,20,19,25,24,9,8,23,4,7,5,10,6,26,11,1,15,13,12,16,2,3,14,18,17,27,30,28,29,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;s8;;s5s10;s6;s8;s12s13;s9;s10s14;s2s13s15;s7s11s12;s17;s18;;;s3;s23;s21;s15s22s24;d1;d2;d3;s16;s3s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.116,8.0132,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;4.0711,-1.643,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.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;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;2.1669,1.76,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;-.4983,7.691,0;.2663,8.3355,0;-.4383,8.3955,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;.1462,6.9264,0;3.7085,4.0437,0;4.5634,-1.7305,0;

Duplicates ChEBI181328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.sdf

Formula	C₂₆H₄₀O₅
MW	432.6
InChIKey	SXNROIKPQUADKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.3436
PSA	80.67
MR	120.967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.72552
PM7_Total_Energy_ev	-5212.14451
PM7_Electronic_Energy_ev	-50452.77168
PM7_Dipole_Debye	6.81981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	0.772
PM7_COSMO_Area_square_ang	437.96
PM7_COSMO_Volue_cubic_ang	552.55
PM7_Electron_Affinity_ev	-0.772
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	10.571
PM7_Global_Hardness_ev	5.2855
PM7_Global_Softness_ev	0.1891968593321351
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.321375
PM7_Electrophilicity_ev	1.9271291505061017
OPENEYE_Name	ethyl (4~{R})-4-[(5~{R},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=O)CCC2(C(C1)CC(C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)OCC)C)O)C
Canonical_SMILES	CCOC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3
InChI_3D	1S/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:21,22,20,19,25,24,9,8,23,4,7,5,10,6,26,11,1,15,13,12,16,2,3,14,18,17,27,30,28,29,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;s8;;s5s10;s6;s8;s12s13;s9;s10s14;s2s13s15;s7s11s12;s17;s18;;;s3;s23;s21;s15s22s24;d1;d2;d3;s16;s3s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.116,8.0132,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;.5285,7.2486,0;4.0908,4.366,0;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;4.0711,-1.643,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.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;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;2.1669,1.76,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;-.4983,7.691,0;.2663,8.3355,0;-.4383,8.3955,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.9108,7.5708,0;.1462,6.9264,0;3.7085,4.0437,0;4.5634,-1.7305,0;
Duplicates	ChEBI181328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181328.sdf