CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27783_t0 (7822)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey HAFVWTUQBYRPOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.5734

PSA 97.99

MR 98.4962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.22788

PM7_Total_Energy_ev -4488.65187

PM7_Electronic_Energy_ev -40426.75214

PM7_Dipole_Debye 2.04172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 350.49

PM7_COSMO_Volue_cubic_ang 450.66

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 9.374

PM7_Global_Hardness_ev 4.687

PM7_Global_Softness_ev 0.2133560913164071

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.17175

PM7_Electrophilicity_ev 2.3685666737785365

OPENEYE_Name 2-hydroxy-1-[(3~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

SMILES C1=C2CC(CCC2(C3C(C1)C4CCC(C4(CC3O)C)(C(=O)CO)O)C)O

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

InChI 1/C21H32O5/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/h3,13-16,18,22-24,26H,4-11H2,1-2H3

InChI_3D 1S/C21H32O5/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/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,1,4,7,6,8,9,5,10,21,2,14,11,12,15,3,13,16,18,17,26,23,24,22,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s4;s6s11;s11;s5s7;s10s13;s2s8s13;s3s9;s10s12s17;s16;s18;s3;d3;s14;s15;s17;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;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;7.3306,4.1908,0;-.5953,-1.6456,0;1.9981,4.1641,0;4.0908,4.366,0;5.6656,6.247,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.4925,.0863,0;2.1045,2.4317,0;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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;1.5057,4.2509,0;4.2608,4.8362,0;5.1734,6.3348,0;

Duplicates ChEBI27783_t0;ChEBI171954_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	HAFVWTUQBYRPOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.5734
PSA	97.99
MR	98.4962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.22788
PM7_Total_Energy_ev	-4488.65187
PM7_Electronic_Energy_ev	-40426.75214
PM7_Dipole_Debye	2.04172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	350.49
PM7_COSMO_Volue_cubic_ang	450.66
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	9.374
PM7_Global_Hardness_ev	4.687
PM7_Global_Softness_ev	0.2133560913164071
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.17175
PM7_Electrophilicity_ev	2.3685666737785365
OPENEYE_Name	2-hydroxy-1-[(3~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3C(C1)C4CCC(C4(CC3O)C)(C(=O)CO)O)C)O
Canonical_SMILES	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI	1/C21H32O5/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/h3,13-16,18,22-24,26H,4-11H2,1-2H3
InChI_3D	1S/C21H32O5/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/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,1,4,7,6,8,9,5,10,21,2,14,11,12,15,3,13,16,18,17,26,23,24,22,25/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s7;s6;;s4;s6s11;s11;s5s7;s10s13;s2s8s13;s3s9;s10s12s17;s16;s18;s3;d3;s14;s15;s17;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;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;7.3306,4.1908,0;-.5953,-1.6456,0;1.9981,4.1641,0;4.0908,4.366,0;5.6656,6.247,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.4925,.0863,0;2.1045,2.4317,0;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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;1.5057,4.2509,0;4.2608,4.8362,0;5.1734,6.3348,0;
Duplicates	ChEBI27783_t0;ChEBI171954_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27783_t0.sdf