CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180928_t0 (96702)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey GEGKXSCVRMKKIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.5418

PSA 91.67

MR 95.6246

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.3186

PM7_Total_Energy_ev -4379.1274

PM7_Electronic_Energy_ev -36890.87014

PM7_Dipole_Debye 5.41768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 336.83

PM7_COSMO_Volue_cubic_ang 425.4

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -5.3885

PM7_Electronigativity_ev 5.3885

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 3.283493412868936

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=CC2C(C(=O)CC3(C2CCC3(C(=O)CO)O)C)C4(C1=CC(=O)C=C4)C

Canonical_SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C

InChI 1/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3

InChI_3D 1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,4,2,11,5,12,3,10,21,6,7,13,15,8,9,14,16,18,17,26,22,23,24,25/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;;s8;;s11;s4;s8s13;s11s13;s5s6s14;s9s12;s10s15s17;s16;s18;s9;d7;d8;d9;s17;s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;1.7357,2.0056,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6657,6.247,0;2.6036,-.9989,0;-.4337,1.2543,0;.8677,-.9977,0;3.9075,-.2483,0;.8679,2.0135,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates ChEBI180928_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	GEGKXSCVRMKKIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.5418
PSA	91.67
MR	95.6246
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.3186
PM7_Total_Energy_ev	-4379.1274
PM7_Electronic_Energy_ev	-36890.87014
PM7_Dipole_Debye	5.41768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	336.83
PM7_COSMO_Volue_cubic_ang	425.4
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-5.3885
PM7_Electronigativity_ev	5.3885
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	3.283493412868936
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=CC2C(C(=O)CC3(C2CCC3(C(=O)CO)O)C)C4(C1=CC(=O)C=C4)C
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C
InChI	1/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3
InChI_3D	1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,4,2,11,5,12,3,10,21,6,7,13,15,8,9,14,16,18,17,26,22,23,24,25/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;;s8;;s11;s4;s8s13;s11s13;s5s6s14;s9s12;s10s15s17;s16;s18;s9;d7;d8;d9;s17;s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.6037,-.4989,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;1.7357,2.0056,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;1.7301,3.0186,0;7.3306,4.1908,0;4.0908,4.366,0;5.6657,6.247,0;2.6036,-.9989,0;-.4337,1.2543,0;.8677,-.9977,0;3.9075,-.2483,0;.8679,2.0135,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.2357,2.0057,0;1.2357,2.0055,0;1.7356,2.5056,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	ChEBI180928_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180928_t0.sdf