CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178084 (94251)

Formula C₂₁H₃₀O₅

MW 362.46

InChIKey XBIDABJJGYNJTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

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 0.58

logP 1.7816

PSA 94.83

MR 97.5344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.13783

PM7_Total_Energy_ev -4461.9541

PM7_Electronic_Energy_ev -39498.09709

PM7_Dipole_Debye 8.29575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 346.67

PM7_COSMO_Volue_cubic_ang 444.14

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 2.4528492051202644

OPENEYE_Name (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R})-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(CO)O)O)C

Canonical_SMILES OC[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O

InChI 1/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3

InChI_3D 1S/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

AuxInfo 1/0/N:18,19,5,8,6,10,9,11,1,7,20,2,3,13,14,4,21,12,15,16,17,25,22,23,26,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;;s10;s4;s8s12;s10s13;s2s9s12;s7s14;s11s16;s15;s16;;s17s20;d3;d4;s17;s20;s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.8653,-.5013,0;1.7301,3.0186,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;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;7.3728,4.809,0;6.6079,5.4533,0;5.9637,4.6885,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;

Duplicates ChEBI178084

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.sdf

Formula	C₂₁H₃₀O₅
MW	362.46
InChIKey	XBIDABJJGYNJTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
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	0.58
logP	1.7816
PSA	94.83
MR	97.5344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.13783
PM7_Total_Energy_ev	-4461.9541
PM7_Electronic_Energy_ev	-39498.09709
PM7_Dipole_Debye	8.29575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	346.67
PM7_COSMO_Volue_cubic_ang	444.14
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	2.4528492051202644
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{R})-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	C1=C2CCC3C(C2(CCC1=O)C)C(=O)CC4(C3CCC4(C(CO)O)O)C
Canonical_SMILES	OC[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3
InChI_3D	1S/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
AuxInfo	1/0/N:18,19,5,8,6,10,9,11,1,7,20,2,3,13,14,4,21,12,15,16,17,25,22,23,26,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;;s10;s4;s8s12;s10s13;s2s9s12;s7s14;s11s16;s15;s16;;s17s20;d3;d4;s17;s20;s21;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s24;s25;s26;/rC:.8679,-.4977,0;1.7371,0,0;;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;3.4743,3.0237,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.8653,-.5013,0;1.7301,3.0186,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;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;7.3728,4.809,0;6.6079,5.4533,0;5.9637,4.6885,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;
Duplicates	ChEBI178084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178084.sdf