CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100010 (11)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey BXNXEXWOZMNHST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

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 3.2

logP 3.4332

PSA 26.3

MR 72.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.70573

PM7_Total_Energy_ev -2798.73541

PM7_Electronic_Energy_ev -20035.3371

PM7_Dipole_Debye 2.187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 265.45

PM7_COSMO_Volue_cubic_ang 308.68

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.334301352785146

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

SMILES c1ccc(cc1)C2=C(C3CCC(C2)C3)C(=O)OC

Canonical_SMILES COC(=O)C1=C(C[C@@H]2C[C@H]1CC2)c1ccccc1

InChI 1/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3

InChI_3D 1S/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,12,11,13,10,15,6,14,7,8,9,17,18/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;s7;;s11;;s8s11s13;s10s12s13;;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;/rC:3.7604,-.0052,0;3.2617,-.872,0;3.2641,.863,0;2.2565,-.8706,0;2.2589,.8644,0;1.75,-.0024,0;;-.5,-.866,0;0,-1.732,0;-.5,.8716,0;-2.4554,-.4956,0;-2.4504,.51,0;-.9053,-.0567,0;-1.5056,-.866,0;-1.5056,.8716,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.732,0;4.2604,-.0059,0;3.5117,-1.305,0;3.5153,1.2953,0;2.0072,-1.304,0;2.0108,1.2984,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;

Duplicates CHEMBL100010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	BXNXEXWOZMNHST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
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	3.2
logP	3.4332
PSA	26.3
MR	72.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.70573
PM7_Total_Energy_ev	-2798.73541
PM7_Electronic_Energy_ev	-20035.3371
PM7_Dipole_Debye	2.187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	265.45
PM7_COSMO_Volue_cubic_ang	308.68
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.334301352785146
OPENEYE_Name	methyl (1~{R},5~{S})-3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)C2=C(C3CCC(C2)C3)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C[C@@H]2C[C@H]1CC2)c1ccccc1
InChI	1/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChI_3D	1S/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,12,11,13,10,15,6,14,7,8,9,17,18/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;s7;;s11;;s8s11s13;s10s12s13;;d9;s9s16;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;/rC:3.7604,-.0052,0;3.2617,-.872,0;3.2641,.863,0;2.2565,-.8706,0;2.2589,.8644,0;1.75,-.0024,0;;-.5,-.866,0;0,-1.732,0;-.5,.8716,0;-2.4554,-.4956,0;-2.4504,.51,0;-.9053,-.0567,0;-1.5056,-.866,0;-1.5056,.8716,0;1.5,-2.5981,0;-.5,-2.5981,0;1,-1.732,0;4.2604,-.0059,0;3.5117,-1.305,0;3.5153,1.2953,0;2.0072,-1.304,0;2.0108,1.2984,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-1.598,-1.3574,0;-1.5965,1.3633,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;
Duplicates	CHEMBL100010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100010.sdf