CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197969 (2540873)

Formula C₁₉H₂₂N₄O₃

MW 354.41

InChIKey GRQNQAIGKLBJFV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.6034

PSA 74.77

MR 104.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.10737

PM7_Total_Energy_ev -4260.92493

PM7_Electronic_Energy_ev -33060.68712

PM7_Dipole_Debye 6.35624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 381.3

PM7_COSMO_Volue_cubic_ang 423.16

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.653587185816876

OPENEYE_Name ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-3-oxo-4-(4-pyridyl)piperazine-1-carboxamide

SMILES c1cc(cc(c1)OC)C(C)NC(=O)N2CC(=O)N(CC2)c3ccncc3

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)N1CCN(C(=O)C1)c1ccncc1)C

InChI 1/C19H22N4O3/c1-14(15-4-3-5-17(12-15)26-2)21-19(25)22-10-11-23(18(24)13-22)16-6-8-20-9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H22N4O3/c1-14(15-4-3-5-17(12-15)26-2)21-19(25)22-10-11-23(18(24)13-22)16-6-8-20-9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)/t14-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,7,8,16,15,6,14,19,9,10,11,12,13,20,23,22,21,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5;d3s6;;;s12;;s15;;;s9s17;s7d8;s10s12s15;s13s14s16;s13s19;d12;d13;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;/rC:-4.1173,-4.6405,0;-3.1173,-4.6449,0;-4.6212,-5.5103,0;-.8675,.4975,0;.8675,.4975,0;-3.1199,-6.38,0;-.8675,1.5027,0;.8675,1.5027,0;-2.616,-5.5102,0;;-4.125,-6.3845,0;-.8674,-1.4976,0;0,-4.0102,0;-.8674,-2.5027,0;.8674,-1.4976,0;.8674,-2.5027,0;.134,-5.5102,0;-5.6263,-7.2483,0;-.866,-5.5102,0;0,2.0104,0;0,-1,0;0,-3.0102,0;-.866,-4.5102,0;-1.7327,-.9964,0;.866,-4.5102,0;-4.6263,-7.2498,0;-4.3661,-4.2068,0;-2.8667,-4.2122,0;-5.1212,-5.5081,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8692,-6.8126,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3596,-2.4149,0;-1.0402,-2.9719,0;1.3599,-1.584,0;1.0375,-1.0274,0;1.0402,-2.9719,0;1.3596,-2.4149,0;.134,-5.0102,0;.134,-6.0102,0;.634,-5.5102,0;-5.6256,-6.7483,0;-5.627,-7.7483,0;-6.1263,-7.2476,0;-.866,-6.0102,0;-1.299,-4.2602,0;

Duplicates CHEMBL5197969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.sdf

Formula	C₁₉H₂₂N₄O₃
MW	354.41
InChIKey	GRQNQAIGKLBJFV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.6034
PSA	74.77
MR	104.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.10737
PM7_Total_Energy_ev	-4260.92493
PM7_Electronic_Energy_ev	-33060.68712
PM7_Dipole_Debye	6.35624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	381.3
PM7_COSMO_Volue_cubic_ang	423.16
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.653587185816876
OPENEYE_Name	~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-3-oxo-4-(4-pyridyl)piperazine-1-carboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)N2CC(=O)N(CC2)c3ccncc3
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)N1CCN(C(=O)C1)c1ccncc1)C
InChI	1/C19H22N4O3/c1-14(15-4-3-5-17(12-15)26-2)21-19(25)22-10-11-23(18(24)13-22)16-6-8-20-9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H22N4O3/c1-14(15-4-3-5-17(12-15)26-2)21-19(25)22-10-11-23(18(24)13-22)16-6-8-20-9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)/t14-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,7,8,16,15,6,14,19,9,10,11,12,13,20,23,22,21,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5;d3s6;;;s12;;s15;;;s9s17;s7d8;s10s12s15;s13s14s16;s13s19;d12;d13;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;/rC:-4.1173,-4.6405,0;-3.1173,-4.6449,0;-4.6212,-5.5103,0;-.8675,.4975,0;.8675,.4975,0;-3.1199,-6.38,0;-.8675,1.5027,0;.8675,1.5027,0;-2.616,-5.5102,0;;-4.125,-6.3845,0;-.8674,-1.4976,0;0,-4.0102,0;-.8674,-2.5027,0;.8674,-1.4976,0;.8674,-2.5027,0;.134,-5.5102,0;-5.6263,-7.2483,0;-.866,-5.5102,0;0,2.0104,0;0,-1,0;0,-3.0102,0;-.866,-4.5102,0;-1.7327,-.9964,0;.866,-4.5102,0;-4.6263,-7.2498,0;-4.3661,-4.2068,0;-2.8667,-4.2122,0;-5.1212,-5.5081,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8692,-6.8126,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3596,-2.4149,0;-1.0402,-2.9719,0;1.3599,-1.584,0;1.0375,-1.0274,0;1.0402,-2.9719,0;1.3596,-2.4149,0;.134,-5.0102,0;.134,-6.0102,0;.634,-5.5102,0;-5.6256,-6.7483,0;-5.627,-7.7483,0;-6.1263,-7.2476,0;-.866,-6.0102,0;-1.299,-4.2602,0;
Duplicates	CHEMBL5197969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197969.sdf