CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3897 (1548)

Formula C₂₃H₃₀O₆

MW 402.49

InChIKey ITRJWOMZKQRYTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.5606

PSA 97.74

MR 106.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.68996

PM7_Total_Energy_ev -5002.81588

PM7_Electronic_Energy_ev -44756.02084

PM7_Dipole_Debye 6.46582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 489.19

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 9.688

PM7_Global_Hardness_ev 4.844

PM7_Global_Softness_ev 0.20644095788604458

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.211

PM7_Electrophilicity_ev 2.5496387283236994

OPENEYE_Name [2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)COC(=O)C)O)C

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

InChI 1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3

InChI_3D 1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,7,10,8,12,11,13,1,9,23,6,2,3,15,16,4,5,14,17,19,18,27,24,25,26,28,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s4;s7;s8;;s12;s4;s10s14;s12s15;s2s11s14;s5s13;s9s16s18;s6;s17;s19;s5;d3;d4;d5;d6;s18;s6s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;

Duplicates ChEBI3897

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.sdf

Formula	C₂₃H₃₀O₆
MW	402.49
InChIKey	ITRJWOMZKQRYTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.5606
PSA	97.74
MR	106.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.68996
PM7_Total_Energy_ev	-5002.81588
PM7_Electronic_Energy_ev	-44756.02084
PM7_Dipole_Debye	6.46582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	489.19
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	9.688
PM7_Global_Hardness_ev	4.844
PM7_Global_Softness_ev	0.20644095788604458
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.211
PM7_Electrophilicity_ev	2.5496387283236994
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(=O)COC(=O)C)O)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3
InChI_3D	1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,7,10,8,12,11,13,1,9,23,6,2,3,15,16,4,5,14,17,19,18,27,24,25,26,28,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s4;s7;s8;;s12;s4;s10s14;s12s15;s2s11s14;s5s13;s9s16s18;s6;s17;s19;s5;d3;d4;d5;d6;s18;s6s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.3996,5.6581,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;1.7301,3.0186,0;3.1064,4.1901,0;6.0951,7.3632,0;6.3461,4.3663,0;4.7707,6.2469,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.7819,5.9803,0;6.0173,5.3359,0;6.7219,5.2758,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.901,5.1365,0;3.9606,5.4764,0;6.8384,4.2786,0;
Duplicates	ChEBI3897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3897.sdf