CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182777 (97750)

Formula C₂₉H₄₄O₆

MW 488.66

InChIKey VWVPRYMOFYIOOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 7

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 3.97

logP 4.693

PSA 100.9

MR 136.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.54308

PM7_Total_Energy_ev -5929.50269

PM7_Electronic_Energy_ev -58056.48294

PM7_Dipole_Debye 5.14092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 510.29

PM7_COSMO_Volue_cubic_ang 625.43

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 2.462554211928674

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CCCCCCC)O

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

InChI 1/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3

InChI_3D 1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

AuxInfo 1/0/N:22,20,21,25,27,29,28,26,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,30,33,31,32,34,35/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22;s24;s25;s26;s27s28;d3;d4;d5;s16;s18;s5s23;s1;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;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;2.2995,13.0049,0;6.0059,5.3067,0;4.3409,7.3629,0;2.6398,12.0646,0;4.0007,8.3032,0;2.98,11.1242,0;3.6605,9.2436,0;3.3202,10.1839,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;.8677,-.9977,0;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;1.8294,12.8348,0;2.1294,13.4751,0;2.7697,13.175,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;3.1099,12.2347,0;2.1696,11.8945,0;3.5305,8.1331,0;4.4709,8.4733,0;3.4502,11.2944,0;2.5098,10.9541,0;3.1903,9.0734,0;4.1306,9.4137,0;3.7904,10.354,0;2.8501,10.0138,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates ChEBI182777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.sdf

Formula	C₂₉H₄₄O₆
MW	488.66
InChIKey	VWVPRYMOFYIOOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	7
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	3.97
logP	4.693
PSA	100.9
MR	136.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.54308
PM7_Total_Energy_ev	-5929.50269
PM7_Electronic_Energy_ev	-58056.48294
PM7_Dipole_Debye	5.14092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	510.29
PM7_COSMO_Volue_cubic_ang	625.43
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	2.462554211928674
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] octanoate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COC(=O)CCCCCCC)O
Canonical_SMILES	CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3
InChI_3D	1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
AuxInfo	1/0/N:22,20,21,25,27,29,28,26,24,6,8,7,10,9,11,1,12,23,2,3,13,14,16,4,5,15,17,19,18,30,33,31,32,34,35/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;s10;;s8;s10s13;s13;s12s15;s2s9s15;s4s11;s12s14s18;s17;s19;;s4;s5;s22;s24;s25;s26;s27s28;d3;d4;d5;s16;s18;s5s23;s1;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;4.6812,6.4225,0;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;2.2995,13.0049,0;6.0059,5.3067,0;4.3409,7.3629,0;2.6398,12.0646,0;4.0007,8.3032,0;2.98,11.1242,0;3.6605,9.2436,0;3.3202,10.1839,0;-.8653,-.5013,0;7.3306,4.1908,0;4.0369,5.6577,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6656,6.247,0;.8677,-.9977,0;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;1.8294,12.8348,0;2.1294,13.4751,0;2.7697,13.175,0;5.5357,5.1366,0;6.4761,5.4768,0;3.8708,7.1928,0;4.8111,7.533,0;3.1099,12.2347,0;2.1696,11.8945,0;3.5305,8.1331,0;4.4709,8.4733,0;3.4502,11.2944,0;2.5098,10.9541,0;3.1903,9.0734,0;4.1306,9.4137,0;3.7904,10.354,0;2.8501,10.0138,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	ChEBI182777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182777.sdf