CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189876_s0 (103988)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey OKNGHMJLXXXEEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

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 2.41

logP 3.2621

PSA 57.53

MR 92.7076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.38355

PM7_Total_Energy_ev -3747.39949

PM7_Electronic_Energy_ev -32967.16396

PM7_Dipole_Debye 3.30903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 327.23

PM7_COSMO_Volue_cubic_ang 416.98

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 9.818

PM7_Global_Hardness_ev 4.909

PM7_Global_Softness_ev 0.20370747606437156

PM7_Chemical_Potential_ev -4.432

PM7_Electronigativity_ev 4.432

PM7_Back_Donation_Energy_ev -1.22725

PM7_Electrophilicity_ev 2.000674679160725

OPENEYE_Name (2~{S},4~{a}~{R},4~{b}~{R},6~{R},7~{S},10~{a}~{S})-2,6-dihydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-2,4,4~{b},5,6,9,10,10~{a}-octahydrophenanthren-3-one

SMILES C1=C2CCC3C(C2CC(C1(C=C)C)O)(CC(=O)C(C3(C)C)O)C

Canonical_SMILES C=C[C@@]1(C)C=C2CC[C@H]3[C@]([C@@H]2C[C@H]1O)(C)CC(=O)[C@H](C3(C)C)O

InChI 1/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3

InChI_3D 1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19+,20-/m1/s1

AuxInfo 1/0/N:4,19,20,17,18,5,6,8,9,1,7,2,10,3,12,13,11,16,14,15,21,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s2;s3;s6;;s2s9;s3;s8;s9;s1s5s13;s7s10s12;s11s12;s14;s15;s16;s16;d3;s11;s13;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-.5086,-.8754,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-3.0211,1.761,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0336,.0142,0;;-1.5126,.8788,0;-4.5433,-.8462,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-5.8026,.676,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-.0122,-1.7435,0;.7639,-.6454,0;-4.2513,-2.5717,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-3.5336,.0158,0;.3843,.3198,0;-1.2628,.4457,0;-5.0142,-1.0143,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.6131,1.6453,0;1.3127,1.0052,0;1.2343,-.476,0;-4.6366,-2.8904,0;

Duplicates ChEBI189876_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	OKNGHMJLXXXEEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
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	2.41
logP	3.2621
PSA	57.53
MR	92.7076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.38355
PM7_Total_Energy_ev	-3747.39949
PM7_Electronic_Energy_ev	-32967.16396
PM7_Dipole_Debye	3.30903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	327.23
PM7_COSMO_Volue_cubic_ang	416.98
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	9.818
PM7_Global_Hardness_ev	4.909
PM7_Global_Softness_ev	0.20370747606437156
PM7_Chemical_Potential_ev	-4.432
PM7_Electronigativity_ev	4.432
PM7_Back_Donation_Energy_ev	-1.22725
PM7_Electrophilicity_ev	2.000674679160725
OPENEYE_Name	(2~{S},4~{a}~{R},4~{b}~{R},6~{R},7~{S},10~{a}~{S})-2,6-dihydroxy-1,1,4~{a},7-tetramethyl-7-vinyl-2,4,4~{b},5,6,9,10,10~{a}-octahydrophenanthren-3-one
SMILES	C1=C2CCC3C(C2CC(C1(C=C)C)O)(CC(=O)C(C3(C)C)O)C
Canonical_SMILES	C=C[C@@]1(C)C=C2CC[C@H]3[C@]([C@@H]2C[C@H]1O)(C)CC(=O)[C@H](C3(C)C)O
InChI	1/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3
InChI_3D	1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19+,20-/m1/s1
AuxInfo	1/0/N:4,19,20,17,18,5,6,8,9,1,7,2,10,3,12,13,11,16,14,15,21,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s2;s3;s6;;s2s9;s3;s8;s9;s1s5s13;s7s10s12;s11s12;s14;s15;s16;s16;d3;s11;s13;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-.5086,-.8754,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-3.0211,1.761,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-3.0336,.0142,0;;-1.5126,.8788,0;-4.5433,-.8462,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-5.8026,.676,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-.0122,-1.7435,0;.7639,-.6454,0;-4.2513,-2.5717,0;-4.7786,1.3282,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-3.5336,.0158,0;.3843,.3198,0;-1.2628,.4457,0;-5.0142,-1.0143,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.6131,1.6453,0;1.3127,1.0052,0;1.2343,-.476,0;-4.6366,-2.8904,0;
Duplicates	ChEBI189876_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189876_s0.sdf