CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177715 (93975)

Formula C₂₆H₃₆O₅

MW 428.57

InChIKey WUVPAYPBMZMHJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.7718

PSA 69.67

MR 118.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.08449

PM7_Total_Energy_ev -5157.74078

PM7_Electronic_Energy_ev -51286.63962

PM7_Dipole_Debye 3.05504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 409.39

PM7_COSMO_Volue_cubic_ang 540.67

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 2.6017247812660833

OPENEYE_Name isopropyl (7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-carboxylate

SMILES C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC45CCC(=O)O5)C)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C)C

InChI 1/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3

InChI_3D 1S/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:24,25,22,23,7,11,12,8,9,13,14,10,1,6,26,2,3,15,16,17,4,18,5,19,20,21,27,28,29,31,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;;s11;s12;s5s6;s11;s12;s15s16s17;s2s9s16;s13s17;s10s14s20;s19;s20;;;s24s25;d3;d4;d5;s4s21;s5s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.867,-.5064,0;1.7495,-.0047,0;;6.3314,4.0897,0;5.2101,.3008,0;2.6153,-.505,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;3.4871,-.0053,0;2.6161,1.5062,0;4.3531,1.4987,0;3.4836,1.0031,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;.8819,.5041,0;3.4866,2.0032,0;5.1722,-2.3447,0;6.4532,-1.7454,0;5.5131,-1.4046,0;-.8685,-.4956,0;7.1679,4.6376,0;5.551,1.2409,0;6.2825,3.0815,0;5.8539,-.4645,0;.8641,-1.0064,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2005,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;3.6577,-.4753,0;2.6167,1.0062,0;4.7576,1.7926,0;3.9164,.7527,0;1.1303,.0701,0;.6334,.938,0;.4479,.2557,0;3.7362,1.5699,0;3.237,2.4364,0;3.0533,1.7536,0;5.6423,-2.5151,0;4.7022,-2.1743,0;5.0018,-2.8148,0;6.6236,-1.2753,0;6.2828,-2.2155,0;6.9232,-1.9158,0;5.043,-1.2342,0;

Duplicates ChEBI177715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.sdf

Formula	C₂₆H₃₆O₅
MW	428.57
InChIKey	WUVPAYPBMZMHJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.7718
PSA	69.67
MR	118.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.08449
PM7_Total_Energy_ev	-5157.74078
PM7_Electronic_Energy_ev	-51286.63962
PM7_Dipole_Debye	3.05504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	409.39
PM7_COSMO_Volue_cubic_ang	540.67
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	2.6017247812660833
OPENEYE_Name	isopropyl (7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-carboxylate
SMILES	C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC45CCC(=O)O5)C)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C)C
InChI	1/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3
InChI_3D	1S/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:24,25,22,23,7,11,12,8,9,13,14,10,1,6,26,2,3,15,16,17,4,18,5,19,20,21,27,28,29,31,30/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;;s11;s12;s5s6;s11;s12;s15s16s17;s2s9s16;s13s17;s10s14s20;s19;s20;;;s24s25;d3;d4;d5;s4s21;s5s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:.867,-.5064,0;1.7495,-.0047,0;;6.3314,4.0897,0;5.2101,.3008,0;2.6153,-.505,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;3.4871,-.0053,0;2.6161,1.5062,0;4.3531,1.4987,0;3.4836,1.0031,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;.8819,.5041,0;3.4866,2.0032,0;5.1722,-2.3447,0;6.4532,-1.7454,0;5.5131,-1.4046,0;-.8685,-.4956,0;7.1679,4.6376,0;5.551,1.2409,0;6.2825,3.0815,0;5.8539,-.4645,0;.8641,-1.0064,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2005,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;3.6577,-.4753,0;2.6167,1.0062,0;4.7576,1.7926,0;3.9164,.7527,0;1.1303,.0701,0;.6334,.938,0;.4479,.2557,0;3.7362,1.5699,0;3.237,2.4364,0;3.0533,1.7536,0;5.6423,-2.5151,0;4.7022,-2.1743,0;5.0018,-2.8148,0;6.6236,-1.2753,0;6.2828,-2.2155,0;6.9232,-1.9158,0;5.043,-1.2342,0;
Duplicates	ChEBI177715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177715.sdf