CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34166 (10724)

Formula C₁₈H₂₀O₃

MW 284.35

InChIKey ANPHVANSJXDRTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.9964

PSA 54.37

MR 80.265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.17181

PM7_Total_Energy_ev -3366.98157

PM7_Electronic_Energy_ev -25310.45474

PM7_Dipole_Debye 4.24249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 291.24

PM7_COSMO_Volue_cubic_ang 344.97

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.7984972793943697

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-dione

SMILES c1cc(cc2c1C3CCC4(C(=O)C(=O)CC4C3CC2)C)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2=O)C

InChI 1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3

InChI_3D 1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1

AuxInfo 1/0/N:18,9,2,11,1,12,13,3,10,5,6,4,14,16,15,7,8,17,21,19,20/rA:41cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s5;s7;s9;;s12;s4s12;s10;s11s14s15;s8s13s15;s17;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.0928,2.5162,0;5.2187,3.0279,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;6.9606,3.013,0;5.2185,4.0279,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;

Duplicates ChEBI34166

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.sdf

Formula	C₁₈H₂₀O₃
MW	284.35
InChIKey	ANPHVANSJXDRTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.9964
PSA	54.37
MR	80.265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.17181
PM7_Total_Energy_ev	-3366.98157
PM7_Electronic_Energy_ev	-25310.45474
PM7_Dipole_Debye	4.24249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	291.24
PM7_COSMO_Volue_cubic_ang	344.97
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.7984972793943697
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-16,17-dione
SMILES	c1cc(cc2c1C3CCC4(C(=O)C(=O)CC4C3CC2)C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2=O)C
InChI	1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3
InChI_3D	1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1
AuxInfo	1/0/N:18,9,2,11,1,12,13,3,10,5,6,4,14,16,15,7,8,17,21,19,20/rA:41cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s5;s7;s9;;s12;s4s12;s10;s11s14s15;s8s13s15;s17;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.0928,2.5162,0;5.2187,3.0279,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;4.349,2.5184,0;5.2163,2.0206,0;6.9606,3.013,0;5.2185,4.0279,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-.8646,-1.0013,0;
Duplicates	ChEBI34166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34166.sdf