CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102200 (2360)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey BHKRJDURAJRUDD-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.1329

PSA 50.19

MR 99.0428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.24503

PM7_Total_Energy_ev -3694.00545

PM7_Electronic_Energy_ev -28744.13202

PM7_Dipole_Debye 3.32201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 380.32

PM7_COSMO_Volue_cubic_ang 434.11

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.351

PM7_Global_Hardness_ev 4.6755

PM7_Global_Softness_ev 0.21388086835632553

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.168875

PM7_Electrophilicity_ev 2.443929018286814

OPENEYE_Name (~{Z})-10-phenyl-7-(3-pyridyl)dec-6-enoic acid

SMILES c1ccc(cc1)CCCC(=CCCCCC(=O)O)c2cccnc2

Canonical_SMILES OC(=O)CCCC/C=C(c1cccnc1)/CCCc1ccccc1

InChI 1/C21H25NO2/c23-21(24)15-6-2-5-12-19(20-14-8-16-22-17-20)13-7-11-18-9-3-1-4-10-18/h1,3-4,8-10,12,14,16-17H,2,5-7,11,13,15H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H25NO2/c23-21(24)15-6-2-5-12-19(20-14-8-16-22-17-20)13-7-11-18-9-3-1-4-10-18/h1,3-4,8-10,12,14,16-17H,2,5-7,11,13,15H2,(H,23,24)/b19-12-

AuxInfo 1/1/N:1,20,2,3,16,21,19,4,6,7,15,12,17,5,18,8,9,11,13,10,14,22,23,24/E:(3,4)(9,10)(23,24)/F:1,20,2,3,16,21,19,4,6,7,15,12,17,5,18,8,9,11,13,10,14,22,24,23/E:(3,4)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;s10w12;;s11;s12;s13;s14;s15s17;s16;s18s20;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:6.9423,2.9939,0;6.9438,1.9939,0;6.0784,3.4977,0;-.8675,.4975,0;;6.0725,1.4925,0;5.2072,2.9963,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.1998,1.9912,0;1.7313,-1.0038,0;1.7328,-.0038,0;6.0578,-3.51,0;4.333,1.4925,0;2.5966,-1.505,0;2.5995,.495,0;5.1925,-3.0088,0;3.4663,.9937,0;3.4619,-2.0063,0;4.3272,-2.5075,0;0,2.0104,0;6.0564,-4.51,0;6.9246,-3.0113,0;7.3757,3.2433,0;7.3768,1.7439,0;6.0799,3.9977,0;-1.3001,.2469,0;0,-.5,0;6.0733,.9925,0;4.7753,3.2482,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;4.5824,1.0591,0;4.0837,1.9258,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.3502,.9284,0;2.8489,.0616,0;4.9419,-3.4414,0;5.4432,-2.5761,0;3.7157,.5604,0;3.2169,1.4271,0;3.7126,-1.5736,0;3.2113,-2.4389,0;4.0766,-2.9402,0;4.5779,-2.0749,0;7.3572,-3.2619,0;

Duplicates CHEMBL102200

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	BHKRJDURAJRUDD-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.1329
PSA	50.19
MR	99.0428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.24503
PM7_Total_Energy_ev	-3694.00545
PM7_Electronic_Energy_ev	-28744.13202
PM7_Dipole_Debye	3.32201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	380.32
PM7_COSMO_Volue_cubic_ang	434.11
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.351
PM7_Global_Hardness_ev	4.6755
PM7_Global_Softness_ev	0.21388086835632553
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.168875
PM7_Electrophilicity_ev	2.443929018286814
OPENEYE_Name	(~{Z})-10-phenyl-7-(3-pyridyl)dec-6-enoic acid
SMILES	c1ccc(cc1)CCCC(=CCCCCC(=O)O)c2cccnc2
Canonical_SMILES	OC(=O)CCCC/C=C(c1cccnc1)/CCCc1ccccc1
InChI	1/C21H25NO2/c23-21(24)15-6-2-5-12-19(20-14-8-16-22-17-20)13-7-11-18-9-3-1-4-10-18/h1,3-4,8-10,12,14,16-17H,2,5-7,11,13,15H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H25NO2/c23-21(24)15-6-2-5-12-19(20-14-8-16-22-17-20)13-7-11-18-9-3-1-4-10-18/h1,3-4,8-10,12,14,16-17H,2,5-7,11,13,15H2,(H,23,24)/b19-12-
AuxInfo	1/1/N:1,20,2,3,16,21,19,4,6,7,15,12,17,5,18,8,9,11,13,10,14,22,23,24/E:(3,4)(9,10)(23,24)/F:1,20,2,3,16,21,19,4,6,7,15,12,17,5,18,8,9,11,13,10,14,22,24,23/E:(3,4)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;;s10w12;;s11;s12;s13;s14;s15s17;s16;s18s20;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:6.9423,2.9939,0;6.9438,1.9939,0;6.0784,3.4977,0;-.8675,.4975,0;;6.0725,1.4925,0;5.2072,2.9963,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.1998,1.9912,0;1.7313,-1.0038,0;1.7328,-.0038,0;6.0578,-3.51,0;4.333,1.4925,0;2.5966,-1.505,0;2.5995,.495,0;5.1925,-3.0088,0;3.4663,.9937,0;3.4619,-2.0063,0;4.3272,-2.5075,0;0,2.0104,0;6.0564,-4.51,0;6.9246,-3.0113,0;7.3757,3.2433,0;7.3768,1.7439,0;6.0799,3.9977,0;-1.3001,.2469,0;0,-.5,0;6.0733,.9925,0;4.7753,3.2482,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;4.5824,1.0591,0;4.0837,1.9258,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.3502,.9284,0;2.8489,.0616,0;4.9419,-3.4414,0;5.4432,-2.5761,0;3.7157,.5604,0;3.2169,1.4271,0;3.7126,-1.5736,0;3.2113,-2.4389,0;4.0766,-2.9402,0;4.5779,-2.0749,0;7.3572,-3.2619,0;
Duplicates	CHEMBL102200
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102200.sdf