CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187052_s0_t0 (101508)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey CASURZYJSMDOEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.3904

PSA 54.37

MR 91.5318

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.81794

PM7_Total_Energy_ev -3692.82127

PM7_Electronic_Energy_ev -31623.55662

PM7_Dipole_Debye 3.40942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 313.58

PM7_COSMO_Volue_cubic_ang 403.27

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.5087535194174757

OPENEYE_Name (2~{S},3~{S},4~{b}~{S},8~{a}~{R})-2-allyl-3-hydroxy-4~{b},8,8-trimethyl-2,3,5,6,7,8~{a}-hexahydrophenanthrene-1,4-dione

SMILES C1=CC2C(C3=C1C(=O)C(C(C3=O)O)CC=C)(CCCC2(C)C)C

Canonical_SMILES C=CC[C@H]1[C@H](O)C(=O)C2=C(C1=O)C=C[C@H]1[C@]2(C)CCCC1(C)C

InChI 1/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3

InChI_3D 1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3/t13-,14-,17+,20+/m1/s1

AuxInfo 1/0/N:7,18,19,17,8,9,20,1,2,11,10,3,13,12,4,5,14,6,16,15,21,23,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;;d7;;s9;s9;s2;s5;s6s13;s4s10s12;s11s12;s15;s16;s16;s8s13;d5;d6;s14;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-3.0211,1.761,0;-2.0126,1.7601,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5316,.8935,0;-3.5356,-.8539,0;-6.9538,2.7943,0;-7.1348,1.8108,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-1.5126,.8788,0;-5.0414,.0275,0;-4.5433,-.8462,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-6.3736,1.1623,0;-5.0255,1.763,0;-3.0392,-1.722,0;-4.3765,-1.8322,0;-3.2697,2.1948,0;-1.7608,2.1921,0;-7.3344,3.1185,0;-6.4827,2.9618,0;-7.6059,1.6433,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-5.4265,-.2914,0;-5.0142,-1.0143,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-.1842,1.9525,0;-1.169,1.779,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-6.0493,1.543,0;-6.6978,.7817,0;-4.7617,-2.1509,0;

Duplicates ChEBI187052_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	CASURZYJSMDOEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.3904
PSA	54.37
MR	91.5318
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.81794
PM7_Total_Energy_ev	-3692.82127
PM7_Electronic_Energy_ev	-31623.55662
PM7_Dipole_Debye	3.40942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	313.58
PM7_COSMO_Volue_cubic_ang	403.27
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.5087535194174757
OPENEYE_Name	(2~{S},3~{S},4~{b}~{S},8~{a}~{R})-2-allyl-3-hydroxy-4~{b},8,8-trimethyl-2,3,5,6,7,8~{a}-hexahydrophenanthrene-1,4-dione
SMILES	C1=CC2C(C3=C1C(=O)C(C(C3=O)O)CC=C)(CCCC2(C)C)C
Canonical_SMILES	C=CC[C@H]1[C@H](O)C(=O)C2=C(C1=O)C=C[C@H]1[C@]2(C)CCCC1(C)C
InChI	1/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3
InChI_3D	1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,13-14,17,22H,1,6-7,10-11H2,2-4H3/t13-,14-,17+,20+/m1/s1
AuxInfo	1/0/N:7,18,19,17,8,9,20,1,2,11,10,3,13,12,4,5,14,6,16,15,21,23,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;;d7;;s9;s9;s2;s5;s6s13;s4s10s12;s11s12;s15;s16;s16;s8s13;d5;d6;s14;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-3.0211,1.761,0;-2.0126,1.7601,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5316,.8935,0;-3.5356,-.8539,0;-6.9538,2.7943,0;-7.1348,1.8108,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-1.5126,.8788,0;-5.0414,.0275,0;-4.5433,-.8462,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-6.3736,1.1623,0;-5.0255,1.763,0;-3.0392,-1.722,0;-4.3765,-1.8322,0;-3.2697,2.1948,0;-1.7608,2.1921,0;-7.3344,3.1185,0;-6.4827,2.9618,0;-7.6059,1.6433,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-5.4265,-.2914,0;-5.0142,-1.0143,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-.1842,1.9525,0;-1.169,1.779,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-6.0493,1.543,0;-6.6978,.7817,0;-4.7617,-2.1509,0;
Duplicates	ChEBI187052_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t0.sdf