CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34859 (11301)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey OOVXZFCPCSVSEM-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 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.2731

PSA 49.69

MR 91.5026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.67903

PM7_Total_Energy_ev -3721.04922

PM7_Electronic_Energy_ev -31061.78158

PM7_Dipole_Debye 3.01266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 331.93

PM7_COSMO_Volue_cubic_ang 400.9

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.2305

PM7_Electronigativity_ev 4.2305

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 1.9963335471277188

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

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)(C)O)C)OC

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

InChI 1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3

InChI_3D 1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;;s10s14s15;s11s15;s16;s17;;s15;s17;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/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;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;6.0928,2.5162,0;5.2163,2.0206,0;6.6986,4.158,0;-.8638,-1.5013,0;4.0908,4.366,0;7.8153,2.2074,0;-.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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.2296,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.2608,4.8362,0;8.1378,2.5895,0;

Duplicates ChEBI34859

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	OOVXZFCPCSVSEM-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	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.2731
PSA	49.69
MR	91.5026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.67903
PM7_Total_Energy_ev	-3721.04922
PM7_Electronic_Energy_ev	-31061.78158
PM7_Dipole_Debye	3.01266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	331.93
PM7_COSMO_Volue_cubic_ang	400.9
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.2305
PM7_Electronigativity_ev	4.2305
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	1.9963335471277188
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},16~{S},17~{R})-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6~{H}-cyclopenta[a]phenanthrene-16,17-diol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)(C)O)C)OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@]([C@@H]2O)(C)O)C
InChI	1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3
InChI_3D	1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,7,2,8,1,9,10,3,11,5,6,4,12,13,14,15,16,17,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;;s10s14s15;s11s15;s16;s17;;s15;s17;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/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;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;6.0928,2.5162,0;5.2163,2.0206,0;6.6986,4.158,0;-.8638,-1.5013,0;4.0908,4.366,0;7.8153,2.2074,0;-.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;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.2296,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.2608,4.8362,0;8.1378,2.5895,0;
Duplicates	ChEBI34859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34859.sdf