CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188774_s0_p0 (2530771)

Formula C₂₃H₃₃NO₂

MW 355.52

InChIKey IKHWLHPJQKCKJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 5.302

PSA 29.54

MR 112.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.6236

PM7_Total_Energy_ev -4046.45827

PM7_Electronic_Energy_ev -35598.5118

PM7_Dipole_Debye 2.1551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 400.95

PM7_COSMO_Volue_cubic_ang 504.85

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.6117504160228218

OPENEYE_Name methyl 4-[(1~{R})-1-pyrrolidin-1-ylundec-2-ynyl]benzoate

SMILES C(#CC(c1ccc(cc1)C(=O)OC)N2CCCC2)CCCCCCCC

Canonical_SMILES CCCCCCCCC#C[C@@H](c1ccc(cc1)C(=O)OC)N1CCCC1

InChI 1/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3

InChI_3D 1S/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:14,15,17,19,21,22,20,18,16,1,10,11,2,5,6,3,4,12,13,8,7,23,9,24,25,26/E:(11,12)(14,15)(16,17)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s7;;s10;s10;s11;;;s1;s14;s16;s17;s18;s19;s20s21;s2s8;s12s13s23;d9;s9s15;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.5007,2.5395,0;-.5007,2.5411,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;.4931,6.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.49,-4.462,0;2.2252,6.5556,0;-2.5007,2.538,0;-2.4916,-3.462,0;-2.4992,1.538,0;-2.4931,-2.462,0;-2.4977,.538,0;-2.4946,-1.462,0;-2.4961,-.462,0;.4993,2.5426,0;.5008,1.5426,0;-.3736,7.0517,0;1.3584,7.0543,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.99,-4.4627,0;-1.99,-4.4612,0;-2.4893,-4.962,0;2.4745,6.989,0;1.9759,6.1222,0;2.6586,6.3063,0;-3.0007,2.5372,0;-2.5015,3.038,0;-1.9916,-3.4612,0;-2.9916,-3.4627,0;-2.9992,1.5372,0;-1.9992,1.5388,0;-1.9931,-2.4612,0;-2.9931,-2.4627,0;-2.9977,.5373,0;-1.9977,.5388,0;-1.9946,-1.4612,0;-2.9946,-1.4627,0;-2.9961,-.4627,0;-1.9961,-.4612,0;.9993,2.5434,0;

Duplicates CHEMBL5188774_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.sdf

Formula	C₂₃H₃₃NO₂
MW	355.52
InChIKey	IKHWLHPJQKCKJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	5.302
PSA	29.54
MR	112.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.6236
PM7_Total_Energy_ev	-4046.45827
PM7_Electronic_Energy_ev	-35598.5118
PM7_Dipole_Debye	2.1551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	400.95
PM7_COSMO_Volue_cubic_ang	504.85
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.6117504160228218
OPENEYE_Name	methyl 4-[(1~{R})-1-pyrrolidin-1-ylundec-2-ynyl]benzoate
SMILES	C(#CC(c1ccc(cc1)C(=O)OC)N2CCCC2)CCCCCCCC
Canonical_SMILES	CCCCCCCCC#C[C@@H](c1ccc(cc1)C(=O)OC)N1CCCC1
InChI	1/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3
InChI_3D	1S/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:14,15,17,19,21,22,20,18,16,1,10,11,2,5,6,3,4,12,13,8,7,23,9,24,25,26/E:(11,12)(14,15)(16,17)(18,19)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s7;;s10;s10;s11;;;s1;s14;s16;s17;s18;s19;s20s21;s2s8;s12s13s23;d9;s9s15;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-1.5007,2.5395,0;-.5007,2.5411,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;.4947,5.553,0;.4977,3.5426,0;.4931,6.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.49,-4.462,0;2.2252,6.5556,0;-2.5007,2.538,0;-2.4916,-3.462,0;-2.4992,1.538,0;-2.4931,-2.462,0;-2.4977,.538,0;-2.4946,-1.462,0;-2.4961,-.462,0;.4993,2.5426,0;.5008,1.5426,0;-.3736,7.0517,0;1.3584,7.0543,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.99,-4.4627,0;-1.99,-4.4612,0;-2.4893,-4.962,0;2.4745,6.989,0;1.9759,6.1222,0;2.6586,6.3063,0;-3.0007,2.5372,0;-2.5015,3.038,0;-1.9916,-3.4612,0;-2.9916,-3.4627,0;-2.9992,1.5372,0;-1.9992,1.5388,0;-1.9931,-2.4612,0;-2.9931,-2.4627,0;-2.9977,.5373,0;-1.9977,.5388,0;-1.9946,-1.4612,0;-2.9946,-1.4627,0;-2.9961,-.4627,0;-1.9961,-.4612,0;.9993,2.5434,0;
Duplicates	CHEMBL5188774_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p0.sdf