CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181361 (96937)

Formula C₂₀H₂₈O

MW 284.44

InChIKey SJXGJPUURFDYMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.1874

PSA 9.23

MR 89.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.55817

PM7_Total_Energy_ev -3130.68066

PM7_Electronic_Energy_ev -26128.08143

PM7_Dipole_Debye 1.07154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev 0.367

PM7_COSMO_Area_square_ang 318.29

PM7_COSMO_Volue_cubic_ang 377.51

PM7_Electron_Affinity_ev -0.367

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.114

PM7_Electronigativity_ev 4.114

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 1.888528899799152

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

SMILES c1cc(cc2c1C3CCC4(CC(CC4C3CC2)C)C)OC

Canonical_SMILES COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)C)C

InChI 1/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3

InChI_3D 1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1

AuxInfo 1/0/N:18,19,20,7,2,8,1,9,10,11,3,12,16,5,6,4,13,14,15,17,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;;s4s9;s8s13;s11s14;s11s12;s10s12s15;s16;s17;;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;4.349,2.5184,0;6.6986,4.158,0;5.2163,2.0206,0;-.8638,-1.5013,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;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;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;4.8965,3.4102,0;5.5408,3.4103,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;6.2296,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates ChEBI181361

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	SJXGJPUURFDYMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.1874
PSA	9.23
MR	89.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.55817
PM7_Total_Energy_ev	-3130.68066
PM7_Electronic_Energy_ev	-26128.08143
PM7_Dipole_Debye	1.07154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	0.367
PM7_COSMO_Area_square_ang	318.29
PM7_COSMO_Volue_cubic_ang	377.51
PM7_Electron_Affinity_ev	-0.367
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.114
PM7_Electronigativity_ev	4.114
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	1.888528899799152
OPENEYE_Name	(8~{S},9~{S},13~{R},14~{S},16~{S})-3-methoxy-13,16-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILES	c1cc(cc2c1C3CCC4(CC(CC4C3CC2)C)C)OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)C)C
InChI	1/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3
InChI_3D	1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1
AuxInfo	1/0/N:18,19,20,7,2,8,1,9,10,11,3,12,16,5,6,4,13,14,15,17,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;;s4s9;s8s13;s11s14;s11s12;s10s12s15;s16;s17;;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;5.2187,3.0279,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;4.349,2.5184,0;6.6986,4.158,0;5.2163,2.0206,0;-.8638,-1.5013,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;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;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;4.8965,3.4102,0;5.5408,3.4103,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;6.2296,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	ChEBI181361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181361.sdf