CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47890_t1 (13856)

Formula C₂₃H₃₀O₇

MW 418.49

InChIKey MHILITXUWSMSOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.9551

PSA 121.13

MR 107.959

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.76733

PM7_Total_Energy_ev -5296.99834

PM7_Electronic_Energy_ev -49094.73745

PM7_Dipole_Debye 5.70999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 382.18

PM7_COSMO_Volue_cubic_ang 492.66

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.8199916800428038

OPENEYE_Name methyl (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-11,17-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-16-carboxylate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(C=O)O)O)C(=O)OC)C)O)C

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

InChI 1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,11,14-19,26-27,29H,4-5,9-10H2,1-3H3

InChI_3D 1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,11,14-19,26-27,29H,4-5,9-10H2,1-3H3/t14-,15-,16-,17-,18+,19+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,8,9,1,3,2,10,11,23,4,5,13,14,12,16,6,15,7,17,19,18,29,24,27,25,26,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;;s6;d5;s6;d7;s16;s18;d23;s7s22;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;7.8153,2.2074,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;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;9.4446,2.7951,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;8.1547,1.2667,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;8.4603,2.9716,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.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;9.5329,3.2873,0;9.3564,2.303,0;9.9368,2.7069,0;2.9542,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates ChEBI47890_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.sdf

Formula	C₂₃H₃₀O₇
MW	418.49
InChIKey	MHILITXUWSMSOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.9551
PSA	121.13
MR	107.959
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.76733
PM7_Total_Energy_ev	-5296.99834
PM7_Electronic_Energy_ev	-49094.73745
PM7_Dipole_Debye	5.70999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	382.18
PM7_COSMO_Volue_cubic_ang	492.66
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.8199916800428038
OPENEYE_Name	methyl (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-11,17-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-16-carboxylate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(C(C=O)O)O)C(=O)OC)C)O)C
Canonical_SMILES	COC(=O)[C@@H]1C[C@@H]2[C@]([C@@]1(O)[C@@H](C=O)O)(C)C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
InChI	1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,11,14-19,26-27,29H,4-5,9-10H2,1-3H3
InChI_3D	1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,11,14-19,26-27,29H,4-5,9-10H2,1-3H3/t14-,15-,16-,17-,18+,19+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,8,9,1,3,2,10,11,23,4,5,13,14,12,16,6,15,7,17,19,18,29,24,27,25,26,28,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s7s10;s9;s10s13;s13;s11s15;s3s4s15;s6s12;s11s14s18;s17;s19;;s6;d5;s6;d7;s16;s18;d23;s7s22;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;7.8153,2.2074,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;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;9.4446,2.7951,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;8.1547,1.2667,0;1.9981,4.1641,0;6.3461,4.3663,0;3.7863,6.071,0;8.4603,2.9716,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.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;9.5329,3.2873,0;9.3564,2.303,0;9.9368,2.7069,0;2.9542,5.0427,0;4.7675,5.5027,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	ChEBI47890_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47890_t1.sdf