CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28750 (8386)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey JERGUCIJOXJXHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

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 2.5

logP 3.6302

PSA 57.53

MR 96.1726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.14584

PM7_Total_Energy_ev -3898.56865

PM7_Electronic_Energy_ev -34918.09549

PM7_Dipole_Debye 0.96791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 336.76

PM7_COSMO_Volue_cubic_ang 429.45

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 9.832

PM7_Global_Hardness_ev 4.916

PM7_Global_Softness_ev 0.20341741253051263

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.229

PM7_Electrophilicity_ev 2.0122766476810416

OPENEYE_Name 1-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3,17-dihydroxy-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(C3CCC4(C(C3C1)CCC4(C(=O)C)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)C(=O)C)C)C1)C

InChI 1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3

InChI_3D 1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,21,1,4,8,7,6,9,11,10,5,3,2,15,12,13,14,16,18,17,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;s4;s7s12;s6s12;s5s8;s2s9s13;s3s10;s11s14s17;s3;s16;s18;d3;s15;s17;s1;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;s21;s23;s24;/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;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;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;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;4.2608,4.8362,0;

Duplicates ChEBI28750

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	JERGUCIJOXJXHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
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	2.5
logP	3.6302
PSA	57.53
MR	96.1726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.14584
PM7_Total_Energy_ev	-3898.56865
PM7_Electronic_Energy_ev	-34918.09549
PM7_Dipole_Debye	0.96791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	336.76
PM7_COSMO_Volue_cubic_ang	429.45
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	9.832
PM7_Global_Hardness_ev	4.916
PM7_Global_Softness_ev	0.20341741253051263
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.229
PM7_Electrophilicity_ev	2.0122766476810416
OPENEYE_Name	1-[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-3,17-dihydroxy-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(C3CCC4(C(C3C1)CCC4(C(=O)C)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)C(=O)C)C)C1)C
InChI	1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3
InChI_3D	1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,21,1,4,8,7,6,9,11,10,5,3,2,15,12,13,14,16,18,17,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s8;s6;s7;s4;s7s12;s6s12;s5s8;s2s9s13;s3s10;s11s14s17;s3;s16;s18;d3;s15;s17;s1;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;s21;s23;s24;/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;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;7.3306,4.1908,0;-.5953,-1.6456,0;4.0908,4.366,0;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;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;4.2608,4.8362,0;
Duplicates	ChEBI28750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28750.sdf