CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16372_t0 (5595)

Formula C₂₁H₃₀O₅

MW 362.46

InChIKey YCLWEYIBFOLMEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

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 1.04

logP 2.0697

PSA 91.67

MR 97.0466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.48826

PM7_Total_Energy_ev -4462.20309

PM7_Electronic_Energy_ev -39597.96457

PM7_Dipole_Debye 4.25172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 345.45

PM7_COSMO_Volue_cubic_ang 444.51

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 2.6625488659793812

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1(=O)CCC2(C3C(=O)CC4(C(C3CCC2C1)CCC4(C(=O)CO)O)C)C

Canonical_SMILES OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2

InChI 1/C21H30O5/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/h12,14-15,18,22,26H,3-11H2,1-2H3

InChI_3D 1S/C21H30O5/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/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:20,19,8,9,4,10,7,11,5,6,21,13,1,14,15,2,3,12,18,17,16,26,22,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;s8;;s10;s2;s5s8;s9s12;s10s14;s3s11;s6s15s16;s7s12s13;s17;s18;s3;d1;d2;d3;s16;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:;2.5967,2.5196,0;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;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;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates ChEBI16372_t0;ChEBI18093_t0;ChEBI23736_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.sdf

Formula	C₂₁H₃₀O₅
MW	362.46
InChIKey	YCLWEYIBFOLMEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
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	1.04
logP	2.0697
PSA	91.67
MR	97.0466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.48826
PM7_Total_Energy_ev	-4462.20309
PM7_Electronic_Energy_ev	-39597.96457
PM7_Dipole_Debye	4.25172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	345.45
PM7_COSMO_Volue_cubic_ang	444.51
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	2.6625488659793812
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1(=O)CCC2(C3C(=O)CC4(C(C3CCC2C1)CCC4(C(=O)CO)O)C)C
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
InChI	1/C21H30O5/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/h12,14-15,18,22,26H,3-11H2,1-2H3
InChI_3D	1S/C21H30O5/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/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:20,19,8,9,4,10,7,11,5,6,21,13,1,14,15,2,3,12,18,17,16,26,22,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;s8;;s10;s2;s5s8;s9s12;s10s14;s3s11;s6s15s16;s7s12s13;s17;s18;s3;d1;d2;d3;s16;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:;2.5967,2.5196,0;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;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;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;5.5357,5.1366,0;6.4761,5.4768,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	ChEBI16372_t0;ChEBI18093_t0;ChEBI23736_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16372_t0.sdf