CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1684_t1 (381)

Formula C₂₁H₃₂O₅

MW 364.48

InChIKey ZEATXXSZZSFOKX-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 10

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 1.39

logP 1.7158

PSA 94.83

MR 97.9704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.00731

PM7_Total_Energy_ev -4488.36247

PM7_Electronic_Energy_ev -41294.87021

PM7_Dipole_Debye 4.45471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 343.19

PM7_COSMO_Volue_cubic_ang 450.13

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.325753879728419

OPENEYE_Name (3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{R},14~{S},17~{S})-3,11-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-13-carbaldehyde

SMILES C(=O)C12CC(C3C(C1CCC2C(C=O)O)CCC4C3(CCC(C4)O)C)O

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

InChI 1/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h10-19,24-26H,2-9H2,1H3

InChI_3D 1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h10-19,24-26H,2-9H2,1H3/t12-,13-,14+,15+,16-,17+,18-,19-,20+,21-/m1/s1

AuxInfo 1/0/N:20,5,6,4,3,7,8,9,10,21,1,12,16,13,14,11,17,2,15,19,18,26,22,24,25,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s2s3;s5s9;s6;s4s13;s13;s7s9;s10s15;s1s10s11s14;s8s12s15;s19;s2;d1;s2;s16;s17;d21;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s23;s24;s25;/rC:5.2163,2.0206,0;4.0908,4.366,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;4.349,2.5184,0;1.7358,1.0056,0;.8686,.5076,0;3.4464,5.1306,0;5.2188,1.0206,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.7863,6.071,0;5.6487,2.2717,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;2.9542,5.0427,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.5057,4.2509,0;

Duplicates ChEBI1684_t1;ChEBI171956_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.sdf

Formula	C₂₁H₃₂O₅
MW	364.48
InChIKey	ZEATXXSZZSFOKX-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	10
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	1.39
logP	1.7158
PSA	94.83
MR	97.9704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.00731
PM7_Total_Energy_ev	-4488.36247
PM7_Electronic_Energy_ev	-41294.87021
PM7_Dipole_Debye	4.45471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	343.19
PM7_COSMO_Volue_cubic_ang	450.13
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.325753879728419
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{R},14~{S},17~{S})-3,11-dihydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-13-carbaldehyde
SMILES	C(=O)C12CC(C3C(C1CCC2C(C=O)O)CCC4C3(CCC(C4)O)C)O
Canonical_SMILES	O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h10-19,24-26H,2-9H2,1H3
InChI_3D	1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h10-19,24-26H,2-9H2,1H3/t12-,13-,14+,15+,16-,17+,18-,19-,20+,21-/m1/s1
AuxInfo	1/0/N:20,5,6,4,3,7,8,9,10,21,1,12,16,13,14,11,17,2,15,19,18,26,22,24,25,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s2s3;s5s9;s6;s4s13;s13;s7s9;s10s15;s1s10s11s14;s8s12s15;s19;s2;d1;s2;s16;s17;d21;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s23;s24;s25;/rC:5.2163,2.0206,0;4.0908,4.366,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;4.349,2.5184,0;1.7358,1.0056,0;.8686,.5076,0;3.4464,5.1306,0;5.2188,1.0206,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.7863,6.071,0;5.6487,2.2717,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;2.9542,5.0427,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.5057,4.2509,0;
Duplicates	ChEBI1684_t1;ChEBI171956_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1684_t1.sdf