CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189932_s0 (104045)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey FGDFFHLIMDMCJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.566

PSA 57.53

MR 96.6086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.39986

PM7_Total_Energy_ev -3925.87692

PM7_Electronic_Energy_ev -35726.98209

PM7_Dipole_Debye 2.25587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 342.53

PM7_COSMO_Volue_cubic_ang 437.6

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 10.785

PM7_Global_Hardness_ev 5.3925

PM7_Global_Softness_ev 0.1854427445526194

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.348125

PM7_Electrophilicity_ev 1.9598522253129347

OPENEYE_Name 1-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

SMILES C(=O)(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C

InChI 1/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3

InChI_3D 1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,21,20,2,3,5,4,7,6,8,9,1,11,15,12,13,14,16,10,18,17,22,23,24/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s1;s2s8;s3;s4s12;s9s12;s5s8;s9s10;s6s10s14;s7s11s13;s1;s17;s18;d1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;6.0928,2.5162,0;4.349,2.5184,0;1.7358,1.0056,0;4.4308,5.3064,0;5.2163,2.0206,0;.8686,.5076,0;3.1064,4.1901,0;-.5953,-1.6456,0;6.6986,4.158,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;7.1914,4.2426,0;

Duplicates ChEBI189932_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	FGDFFHLIMDMCJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.566
PSA	57.53
MR	96.6086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.39986
PM7_Total_Energy_ev	-3925.87692
PM7_Electronic_Energy_ev	-35726.98209
PM7_Dipole_Debye	2.25587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	342.53
PM7_COSMO_Volue_cubic_ang	437.6
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	10.785
PM7_Global_Hardness_ev	5.3925
PM7_Global_Softness_ev	0.1854427445526194
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.348125
PM7_Electrophilicity_ev	1.9598522253129347
OPENEYE_Name	1-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{S},14~{S},16~{R},17~{R})-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C)O)C)C
InChI	1/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3
InChI_3D	1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,21,20,2,3,5,4,7,6,8,9,1,11,15,12,13,14,16,10,18,17,22,23,24/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s1;s2s8;s3;s4s12;s9s12;s5s8;s9s10;s6s10s14;s7s11s13;s1;s17;s18;d1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;6.0928,2.5162,0;4.349,2.5184,0;1.7358,1.0056,0;4.4308,5.3064,0;5.2163,2.0206,0;.8686,.5076,0;3.1064,4.1901,0;-.5953,-1.6456,0;6.6986,4.158,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;6.585,2.428,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;7.1914,4.2426,0;
Duplicates	ChEBI189932_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189932_s0.sdf