CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197255_t0 (2540116)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey FSAJSEVTHKZHSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.5211

PSA 77.76

MR 93.9074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.47118

PM7_Total_Energy_ev -4042.67461

PM7_Electronic_Energy_ev -36528.09338

PM7_Dipole_Debye 4.26667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 324.31

PM7_COSMO_Volue_cubic_ang 424.77

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 2.4317674677002583

OPENEYE_Name (1~{S},2~{R},4~{b}~{R},8~{a}~{R},10~{S})-1,8~{a},10-trihydroxy-2,4~{b},8,8-tetramethyl-2-vinyl-3,4,5,6,7,10-hexahydro-1~{H}-phenanthren-9-one

SMILES C12=C(C(C(=O)C3(C1(CCCC3(C)C)C)O)O)C(C(CC2)(C=C)C)O

Canonical_SMILES C=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)C(=O)[C@@]1([C@]2(C)CCCC1(C)C)O

InChI 1/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3

InChI_3D 1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1

AuxInfo 1/0/N:4,19,20,18,17,5,8,6,10,9,7,1,2,11,12,3,16,15,13,14,22,23,21,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s6;;s8;s8;s2s3;s2;s1s9;s3s13;s5s7s12;s10s14;s13;s15;s16;s16;d3;s11;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-3.0336,.0142,0;-3.5316,.888,0;-2.0126,1.7601,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-3.0211,1.761,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.5154,.8728,0;-5.8026,.676,0;-.6766,1.8657,0;1.1428,1.4754,0;-1.509,2.624,0;-4.6632,2.3661,0;-6.1715,1.5043,0;-1.0129,.0126,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-2.9331,2.2532,0;-4.4416,1.3853,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-.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;-4.748,2.8588,0;-6.2547,1.9973,0;-.5129,.0124,0;

Duplicates CHEMBL5197255_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	FSAJSEVTHKZHSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.5211
PSA	77.76
MR	93.9074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.47118
PM7_Total_Energy_ev	-4042.67461
PM7_Electronic_Energy_ev	-36528.09338
PM7_Dipole_Debye	4.26667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	324.31
PM7_COSMO_Volue_cubic_ang	424.77
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	2.4317674677002583
OPENEYE_Name	(1~{S},2~{R},4~{b}~{R},8~{a}~{R},10~{S})-1,8~{a},10-trihydroxy-2,4~{b},8,8-tetramethyl-2-vinyl-3,4,5,6,7,10-hexahydro-1~{H}-phenanthren-9-one
SMILES	C12=C(C(C(=O)C3(C1(CCCC3(C)C)C)O)O)C(C(CC2)(C=C)C)O
Canonical_SMILES	C=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)C(=O)[C@@]1([C@]2(C)CCCC1(C)C)O
InChI	1/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3
InChI_3D	1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,14-15,21-22,24H,1,7-11H2,2-5H3/t14-,15+,18-,19+,20+/m0/s1
AuxInfo	1/0/N:4,19,20,18,17,5,8,6,10,9,7,1,2,11,12,3,16,15,13,14,22,23,21,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s6;;s8;s8;s2s3;s2;s1s9;s3s13;s5s7s12;s10s14;s13;s15;s16;s16;d3;s11;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:-3.0336,.0142,0;-3.5316,.888,0;-2.0126,1.7601,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-3.0211,1.761,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.5154,.8728,0;-5.8026,.676,0;-.6766,1.8657,0;1.1428,1.4754,0;-1.509,2.624,0;-4.6632,2.3661,0;-6.1715,1.5043,0;-1.0129,.0126,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-2.9331,2.2532,0;-4.4416,1.3853,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-.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;-4.748,2.8588,0;-6.2547,1.9973,0;-.5129,.0124,0;
Duplicates	CHEMBL5197255_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t0.sdf