CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103152 (3259)

Formula C₂₀H₂₀O₂

MW 292.38

InChIKey IAFRIOJGEFDYRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.5864

PSA 26.3

MR 89.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.67781

PM7_Total_Energy_ev -3316.91005

PM7_Electronic_Energy_ev -25882.72674

PM7_Dipole_Debye 2.54232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 310.28

PM7_COSMO_Volue_cubic_ang 367.46

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.863461035267349

OPENEYE_Name methyl (1~{R},5~{S})-3-(2-naphthyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate

SMILES c1ccc2cc(ccc2c1)C3=C(C4CCC(C3)C4)C(=O)OC

Canonical_SMILES COC(=O)C1=C(C[C@@H]2C[C@H]1CC2)c1ccc2c(c1)cccc2

InChI 1/C20H20O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3

InChI_3D 1S/C20H20O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3/t13-,17+/m0/s1

AuxInfo 1/0/N:20,1,2,3,4,16,15,5,6,17,14,7,19,8,9,10,18,11,12,13,21,22/rA:42cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;d11;s12;s11;;s15;;s12s15s17;s14s16s17;;d13;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.9888,1.8833,0;4.9872,2.8833,0;4.1203,3.3819,0;5.8585,1.3799,0;6.8647,3.5433,0;7.3646,2.6708,0;5.7436,2.3863,0;5.8572,3.3875,0;6.7285,1.8842,0;2.3883,3.379,0;4.1186,4.3818,0;3.2551,2.8804,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.1801,.9971,0;5.537,.997,0;6.7286,4.0244,0;7.3256,3.7371,0;7.7645,2.9709,0;7.7117,2.3109,0;5.5713,1.917,0;5.2571,2.5015,0;5.6908,3.859,0;7.0537,1.5044,0;2.6375,3.8124,0;2.139,2.9456,0;1.9548,3.6283,0;

Duplicates CHEMBL103152

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.sdf

Formula	C₂₀H₂₀O₂
MW	292.38
InChIKey	IAFRIOJGEFDYRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.5864
PSA	26.3
MR	89.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.67781
PM7_Total_Energy_ev	-3316.91005
PM7_Electronic_Energy_ev	-25882.72674
PM7_Dipole_Debye	2.54232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	310.28
PM7_COSMO_Volue_cubic_ang	367.46
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.863461035267349
OPENEYE_Name	methyl (1~{R},5~{S})-3-(2-naphthyl)bicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	c1ccc2cc(ccc2c1)C3=C(C4CCC(C3)C4)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C[C@@H]2C[C@H]1CC2)c1ccc2c(c1)cccc2
InChI	1/C20H20O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3
InChI_3D	1S/C20H20O2/c1-22-20(21)19-17-7-6-13(10-17)11-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-5,8-9,12-13,17H,6-7,10-11H2,1H3/t13-,17+/m0/s1
AuxInfo	1/0/N:20,1,2,3,4,16,15,5,6,17,14,7,19,8,9,10,18,11,12,13,21,22/rA:42cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;d11;s12;s11;;s15;;s12s15s17;s14s16s17;;d13;s13s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.9888,1.8833,0;4.9872,2.8833,0;4.1203,3.3819,0;5.8585,1.3799,0;6.8647,3.5433,0;7.3646,2.6708,0;5.7436,2.3863,0;5.8572,3.3875,0;6.7285,1.8842,0;2.3883,3.379,0;4.1186,4.3818,0;3.2551,2.8804,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.1801,.9971,0;5.537,.997,0;6.7286,4.0244,0;7.3256,3.7371,0;7.7645,2.9709,0;7.7117,2.3109,0;5.5713,1.917,0;5.2571,2.5015,0;5.6908,3.859,0;7.0537,1.5044,0;2.6375,3.8124,0;2.139,2.9456,0;1.9548,3.6283,0;
Duplicates	CHEMBL103152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103152.sdf