CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190894 (104779)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey OBCJFTMGLMNCTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

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 2.84

logP 3.0161

PSA 57.53

MR 90.8916

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.98323

PM7_Total_Energy_ev -3720.83208

PM7_Electronic_Energy_ev -32168.32666

PM7_Dipole_Debye 5.75906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 316.81

PM7_COSMO_Volue_cubic_ang 401.5

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.9295517843706333

OPENEYE_Name (6~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-6,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)C(CC3C2CCC4(C3CCC4(C)O)C)O)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h4,7,10,13-15,17,22-23H,5-6,8-9,11H2,1-3H3

InChI_3D 1S/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h4,7,10,13-15,17,22-23H,5-6,8-9,11H2,1-3H3/t13-,14+,15+,17-,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,1,6,7,3,8,9,2,10,5,14,12,13,4,11,15,16,17,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s6;s7;;s4s10;s6;s7;s10s12s13;s3s4s12;s8s13;s9s16;s15;s16;s17;d5;s11;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.3461,4.3663,0;-.8653,-.5013,0;3.7278,-1.8401,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;.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;6.7285,4.0442,0;5.9637,4.6885,0;6.6682,4.7488,0;3.5565,-2.3099,0;4.2608,4.8362,0;

Duplicates ChEBI190894

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	OBCJFTMGLMNCTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
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	2.84
logP	3.0161
PSA	57.53
MR	90.8916
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.98323
PM7_Total_Energy_ev	-3720.83208
PM7_Electronic_Energy_ev	-32168.32666
PM7_Dipole_Debye	5.75906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	316.81
PM7_COSMO_Volue_cubic_ang	401.5
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.9295517843706333
OPENEYE_Name	(6~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-6,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)C(CC3C2CCC4(C3CCC4(C)O)C)O)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h4,7,10,13-15,17,22-23H,5-6,8-9,11H2,1-3H3
InChI_3D	1S/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h4,7,10,13-15,17,22-23H,5-6,8-9,11H2,1-3H3/t13-,14+,15+,17-,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,1,6,7,3,8,9,2,10,5,14,12,13,4,11,15,16,17,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s6;s7;;s4s10;s6;s7;s10s12s13;s3s4s12;s8s13;s9s16;s15;s16;s17;d5;s11;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.3461,4.3663,0;-.8653,-.5013,0;3.7278,-1.8401,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;.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;6.7285,4.0442,0;5.9637,4.6885,0;6.6682,4.7488,0;3.5565,-2.3099,0;4.2608,4.8362,0;
Duplicates	ChEBI190894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190894.sdf