CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6889 (3114)

Formula C₂₄H₃₂O₆

MW 416.51

InChIKey PLBHSZGDDKCEHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

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 1.73

logP 2.3744

PSA 100.9

MR 111.605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.56995

PM7_Total_Energy_ev -5151.9319

PM7_Electronic_Energy_ev -47724.67388

PM7_Dipole_Debye 5.57713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 403.44

PM7_COSMO_Volue_cubic_ang 509.04

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 2.799963176218532

OPENEYE_Name [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-ethyl] acetate

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

Canonical_SMILES CC(=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/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3

InChI_3D 1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:21,20,22,23,1,8,3,9,10,2,11,24,12,7,5,14,13,4,16,6,15,17,19,18,27,25,28,26,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;;s4s10;s8;s10s13;s14;s11s15;s3s4s15;s6s9;s11s13s18;s7;s12;s17;s19;s6;d5;d6;d7;s16;s18;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;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;5.4865,7.3786,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;1.9981,4.1641,0;4.0908,4.366,0;5.1825,5.6734,0;-.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;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;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;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates ChEBI6889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.sdf

Formula	C₂₄H₃₂O₆
MW	416.51
InChIKey	PLBHSZGDDKCEHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
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	1.73
logP	2.3744
PSA	100.9
MR	111.605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.56995
PM7_Total_Energy_ev	-5151.9319
PM7_Electronic_Energy_ev	-47724.67388
PM7_Dipole_Debye	5.57713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	403.44
PM7_COSMO_Volue_cubic_ang	509.04
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	2.799963176218532
OPENEYE_Name	[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-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)O)C)C
Canonical_SMILES	CC(=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/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3
InChI_3D	1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:21,20,22,23,1,8,3,9,10,2,11,24,12,7,5,14,13,4,16,6,15,17,19,18,27,25,28,26,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;;s4s10;s8;s10s13;s14;s11s15;s3s4s15;s6s9;s11s13s18;s7;s12;s17;s19;s6;d5;d6;d7;s16;s18;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;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;5.4865,7.3786,0;1.9612,-1.2652,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;1.9981,4.1641,0;4.0908,4.366,0;5.1825,5.6734,0;-.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;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;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;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	ChEBI6889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6889.sdf