CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196261 (2539030)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey GHCKRQGVVKGVRG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

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 3.87

logP 4.0874

PSA 41.99

MR 89.0587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.31586

PM7_Total_Energy_ev -3297.52749

PM7_Electronic_Energy_ev -25412.94095

PM7_Dipole_Debye 5.25276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 329.55

PM7_COSMO_Volue_cubic_ang 385.69

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.891750695410292

OPENEYE_Name ~{N}-propyl-1-[4-(2-pyridyl)phenyl]cyclobutanecarboxamide

SMILES c1ccnc(c1)c2ccc(cc2)C3(CCC3)C(=O)NCCC

Canonical_SMILES CCCNC(=O)C1(CCC1)c1ccc(cc1)c1ccccn1

InChI 1/C19H22N2O/c1-2-13-21-18(22)19(11-5-12-19)16-9-7-15(8-10-16)17-6-3-4-14-20-17/h3-4,6-10,14H,2,5,11-13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N2O/c1-2-13-21-18(22)19(11-5-12-19)16-9-7-15(8-10-16)17-6-3-4-14-20-17/h3-4,6-10,14H,2,5,11-13H2,1H3,(H,21,22)

AuxInfo 1/1/N:17,18,1,2,13,7,3,4,5,6,14,15,19,8,9,10,11,12,16,20,21,22/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7s9;;;s13;s13;s10s12s14s15;;s17;s18;d8s11;s12s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;3.479,3.0002,0;.8675,1.5027,0;5.8677,2.3526,0;5.3672,5.2357,0;4.4997,4.7382,0;5.8646,4.3682,0;4.9971,3.8707,0;8.36,-.2528,0;7.8625,.6147,0;7.3651,1.4822,0;0,2.0104,0;6.8677,2.3497,0;5.3651,1.4881,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8009,5.4844,0;5.1185,5.6694,0;4.251,5.172,0;4.0659,4.4895,0;6.1134,3.9344,0;6.2984,4.6169,0;8.7937,-.0041,0;7.9262,-.5016,0;8.6087,-.6866,0;7.4288,.3659,0;8.2963,.8634,0;6.9313,1.2334,0;7.7988,1.7309,0;7.1189,2.7819,0;

Duplicates CHEMBL5196261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	GHCKRQGVVKGVRG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
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	3.87
logP	4.0874
PSA	41.99
MR	89.0587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.31586
PM7_Total_Energy_ev	-3297.52749
PM7_Electronic_Energy_ev	-25412.94095
PM7_Dipole_Debye	5.25276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	329.55
PM7_COSMO_Volue_cubic_ang	385.69
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.891750695410292
OPENEYE_Name	~{N}-propyl-1-[4-(2-pyridyl)phenyl]cyclobutanecarboxamide
SMILES	c1ccnc(c1)c2ccc(cc2)C3(CCC3)C(=O)NCCC
Canonical_SMILES	CCCNC(=O)C1(CCC1)c1ccc(cc1)c1ccccn1
InChI	1/C19H22N2O/c1-2-13-21-18(22)19(11-5-12-19)16-9-7-15(8-10-16)17-6-3-4-14-20-17/h3-4,6-10,14H,2,5,11-13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N2O/c1-2-13-21-18(22)19(11-5-12-19)16-9-7-15(8-10-16)17-6-3-4-14-20-17/h3-4,6-10,14H,2,5,11-13H2,1H3,(H,21,22)
AuxInfo	1/1/N:17,18,1,2,13,7,3,4,5,6,14,15,19,8,9,10,11,12,16,20,21,22/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7s9;;;s13;s13;s10s12s14s15;;s17;s18;d8s11;s12s19;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;2.5981,1.4951,0;1.735,3.0002,0;3.4701,1.9951,0;2.6071,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;3.479,3.0002,0;.8675,1.5027,0;5.8677,2.3526,0;5.3672,5.2357,0;4.4997,4.7382,0;5.8646,4.3682,0;4.9971,3.8707,0;8.36,-.2528,0;7.8625,.6147,0;7.3651,1.4822,0;0,2.0104,0;6.8677,2.3497,0;5.3651,1.4881,0;0,-.5,0;-1.3001,.2469,0;2.5959,.9951,0;1.3024,3.2508,0;3.9016,1.7425,0;2.6071,4.0002,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8009,5.4844,0;5.1185,5.6694,0;4.251,5.172,0;4.0659,4.4895,0;6.1134,3.9344,0;6.2984,4.6169,0;8.7937,-.0041,0;7.9262,-.5016,0;8.6087,-.6866,0;7.4288,.3659,0;8.2963,.8634,0;6.9313,1.2334,0;7.7988,1.7309,0;7.1189,2.7819,0;
Duplicates	CHEMBL5196261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196261.sdf