CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180920_t0 (96697)

Formula C₂₁H₂₆O₅

MW 358.43

InChIKey WFFSJFFZKKRVOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.3336

PSA 94.83

MR 96.5864

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.60265

PM7_Total_Energy_ev -4406.1605

PM7_Electronic_Energy_ev -37927.03547

PM7_Dipole_Debye 4.53856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 340.05

PM7_COSMO_Volue_cubic_ang 431.73

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 3.0786905788876275

OPENEYE_Name (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O

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

InChI 1/C21H26O5/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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3

InChI_3D 1S/C21H26O5/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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,4,2,9,5,10,3,11,21,6,7,12,13,15,8,14,16,18,17,26,22,24,23,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;;s9;;s4;s9s12;s12;s11s14;s5s6s14;s8s10;s11s13s17;s16;s18;s8;d7;d8;s15;s17;s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s24;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;;6.3461,4.3663,0;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;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;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;6.5915,1.5054,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates ChEBI180920_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.sdf

Formula	C₂₁H₂₆O₅
MW	358.43
InChIKey	WFFSJFFZKKRVOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.3336
PSA	94.83
MR	96.5864
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.60265
PM7_Total_Energy_ev	-4406.1605
PM7_Electronic_Energy_ev	-37927.03547
PM7_Dipole_Debye	4.53856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	340.05
PM7_COSMO_Volue_cubic_ang	431.73
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	3.0786905788876275
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C
InChI	1/C21H26O5/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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3
InChI_3D	1S/C21H26O5/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/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,4,2,9,5,10,3,11,21,6,7,12,13,15,8,14,16,18,17,26,22,24,23,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1d3;s2s3;;;s9;;s4;s9s12;s12;s11s14;s5s6s14;s8s10;s11s13s17;s16;s18;s8;d7;d8;s15;s17;s21;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s24;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;;6.3461,4.3663,0;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;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;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;6.5915,1.5054,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	ChEBI180920_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180920_t0.sdf