CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190293_s0 (2532491)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey ZGJFNBIKZCBSCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.153

PSA 46.53

MR 79.4558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.80071

PM7_Total_Energy_ev -3352.75692

PM7_Electronic_Energy_ev -27226.90346

PM7_Dipole_Debye 2.9391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev 1.098

PM7_COSMO_Area_square_ang 309.56

PM7_COSMO_Volue_cubic_ang 375.02

PM7_Electron_Affinity_ev -1.098

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 11.125

PM7_Global_Hardness_ev 5.5625

PM7_Global_Softness_ev 0.1797752808988764

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.390625

PM7_Electrophilicity_ev 1.7916188988764046

OPENEYE_Name [(1~{a}~{S},4~{a}~{S},5~{S},7~{a}~{R},7~{b}~{R})-5-hydroxy-3,3,7~{b}-trimethyl-1,1~{a},2,4,4~{a},6,7,7~{a}-octahydrocyclopropa[e]azulen-5-yl]methyl acetate

SMILES C(=O)(C)OCC1(CCC2C1CC(CC3C2(C3)C)(C)C)O

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

InChI 1/C17H28O3/c1-11(18)20-10-17(19)6-5-13-14(17)9-15(2,3)7-12-8-16(12,13)4/h12-14,19H,5-10H2,1-4H3

InChI_3D 1S/C17H28O3/c1-11(18)20-10-17(19)6-5-13-14(17)9-15(2,3)7-12-8-16(12,13)4/h12-14,19H,5-10H2,1-4H3/t12-,13+,14-,16+,17+/m0/s1

AuxInfo 1/0/N:13,15,16,14,2,3,5,4,6,17,1,8,7,9,11,10,12,18,19,20/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s5;s6s7;s4s7s8;s5s6;s3s9;s1;s10;s11;s11;s12;d1;s12;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:;.066,4.6489,0;-.0385,3.6543,0;1.632,6.7626,0;3.1913,5.5191,0;2.533,3.8417,0;1.0441,4.8568,0;2.365,6.0824,0;1.5441,3.9907,0;1.4095,5.7876,0;3.266,4.5219,0;.875,3.2476,0;-.5,-.866,0;-.2628,6.3035,0;4.141,3.0063,0;4.9383,5.0377,0;0,1.7321,0;1,0,0;2.2908,2.219,0;-.5,.866,0;.0137,5.1461,0;-.434,4.6489,0;-.5276,3.7583,0;-.1931,3.1788,0;1.9033,7.1826,0;1.1713,6.9568,0;3.6857,5.4446,0;3.374,5.9845,0;2.3503,3.3763,0;2.9461,3.56,0;1.5427,4.8941,0;2.2905,5.588,0;1.0469,4.043,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.1154,6.7812,0;-.4102,5.8257,0;-.7406,6.4508,0;3.708,2.7563,0;4.574,3.2563,0;4.391,2.5733,0;5.0856,4.5599,0;4.7909,5.5155,0;5.4161,5.1851,0;-.433,1.9821,0;.433,1.4821,0;2.2385,1.7217,0;

Duplicates CHEMBL5190293_s0;CHEMBL5199946;CHEMBL5199957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	ZGJFNBIKZCBSCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.153
PSA	46.53
MR	79.4558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.80071
PM7_Total_Energy_ev	-3352.75692
PM7_Electronic_Energy_ev	-27226.90346
PM7_Dipole_Debye	2.9391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	1.098
PM7_COSMO_Area_square_ang	309.56
PM7_COSMO_Volue_cubic_ang	375.02
PM7_Electron_Affinity_ev	-1.098
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	11.125
PM7_Global_Hardness_ev	5.5625
PM7_Global_Softness_ev	0.1797752808988764
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.390625
PM7_Electrophilicity_ev	1.7916188988764046
OPENEYE_Name	[(1~{a}~{S},4~{a}~{S},5~{S},7~{a}~{R},7~{b}~{R})-5-hydroxy-3,3,7~{b}-trimethyl-1,1~{a},2,4,4~{a},6,7,7~{a}-octahydrocyclopropa[e]azulen-5-yl]methyl acetate
SMILES	C(=O)(C)OCC1(CCC2C1CC(CC3C2(C3)C)(C)C)O
Canonical_SMILES	CC(=O)OC[C@]1(O)CC[C@@H]2[C@@H]1CC(C)(C)C[C@@H]1[C@@]2(C)C1
InChI	1/C17H28O3/c1-11(18)20-10-17(19)6-5-13-14(17)9-15(2,3)7-12-8-16(12,13)4/h12-14,19H,5-10H2,1-4H3
InChI_3D	1S/C17H28O3/c1-11(18)20-10-17(19)6-5-13-14(17)9-15(2,3)7-12-8-16(12,13)4/h12-14,19H,5-10H2,1-4H3/t12-,13+,14-,16+,17+/m0/s1
AuxInfo	1/0/N:13,15,16,14,2,3,5,4,6,17,1,8,7,9,11,10,12,18,19,20/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s4s5;s6s7;s4s7s8;s5s6;s3s9;s1;s10;s11;s11;s12;d1;s12;s1s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:;.066,4.6489,0;-.0385,3.6543,0;1.632,6.7626,0;3.1913,5.5191,0;2.533,3.8417,0;1.0441,4.8568,0;2.365,6.0824,0;1.5441,3.9907,0;1.4095,5.7876,0;3.266,4.5219,0;.875,3.2476,0;-.5,-.866,0;-.2628,6.3035,0;4.141,3.0063,0;4.9383,5.0377,0;0,1.7321,0;1,0,0;2.2908,2.219,0;-.5,.866,0;.0137,5.1461,0;-.434,4.6489,0;-.5276,3.7583,0;-.1931,3.1788,0;1.9033,7.1826,0;1.1713,6.9568,0;3.6857,5.4446,0;3.374,5.9845,0;2.3503,3.3763,0;2.9461,3.56,0;1.5427,4.8941,0;2.2905,5.588,0;1.0469,4.043,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.1154,6.7812,0;-.4102,5.8257,0;-.7406,6.4508,0;3.708,2.7563,0;4.574,3.2563,0;4.391,2.5733,0;5.0856,4.5599,0;4.7909,5.5155,0;5.4161,5.1851,0;-.433,1.9821,0;.433,1.4821,0;2.2385,1.7217,0;
Duplicates	CHEMBL5190293_s0;CHEMBL5199946;CHEMBL5199957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190293_s0.sdf