CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199009_p0 (2541956)

Formula C₂₁H₂₃ClN₄O₂

MW 398.89

InChIKey RVQDEFDCOKNXQK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.6544

PSA 65.54

MR 117.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.01675

PM7_Total_Energy_ev -4491.88011

PM7_Electronic_Energy_ev -39622.4348

PM7_Dipole_Debye 6.90434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 372.14

PM7_COSMO_Volue_cubic_ang 462.51

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.605642822384428

OPENEYE_Name ~{N}-(3-chloro-2-pyridyl)-3-(2-oxopyrrolidin-1-yl)-~{N}-[(3~{R})-3-piperidyl]benzamide

SMILES c1cc(cc(c1)N2C(=O)CCC2)C(=O)N(c3c(cccn3)Cl)C4CCCNC4

Canonical_SMILES O=C1CCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCCNC1

InChI 1/C21H23ClN4O2/c22-18-8-3-11-24-20(18)26(17-7-2-10-23-14-17)21(28)15-5-1-6-16(13-15)25-12-4-9-19(25)27/h1,3,5-6,8,11,13,17,23H,2,4,7,9-10,12,14H2

InChI_3D 1S/C21H23ClN4O2/c22-18-8-3-11-24-20(18)26(17-7-2-10-23-14-17)21(28)15-5-1-6-16(13-15)25-12-4-9-19(25)27/h1,3,5-6,8,11,13,17,23H,2,4,7,9-10,12,14H2/t17-/m1/s1

AuxInfo 1/0/N:1,16,2,15,3,4,17,5,14,19,7,18,6,20,8,9,21,10,12,11,13,28,23,22,24,25,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5;d10;;s8;s12;s14;;s16;s15;s16;;s17s20;d7s11;s19s20;s9s12s18;s11s13s21;d12;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.51,3.8822,0;-.8675,.4975,0;-.6433,3.3834,0;-1.5085,4.8874,0;;.2265,4.8848,0;-.8675,1.5027,0;.225,3.8796,0;-.6402,5.3938,0;.8675,.4975,0;.8675,1.5027,0;.1703,6.9822,0;1.7379,3.0001,0;-.1333,7.9349,0;-1.1348,7.9379,0;4.876,.5209,0;3.89,.354,0;-1.4494,6.9871,0;5.2235,1.4641,0;3.5955,2.0639,0;3.248,1.1207,0;0,2.0104,0;4.585,2.2404,0;-.6387,6.3938,0;1.735,2.0001,0;1.1206,6.6707,0;2.6054,3.4976,0;1.7328,-.0038,0;-1.943,3.6322,0;-1.3001,.2469,0;-.644,2.8834,0;-1.9419,5.1368,0;0,-.5,0;.6606,5.1329,0;-1.3012,1.7514,0;-.1836,8.4323,0;.3563,8.0365,0;-1.6234,8.0441,0;-1.0806,8.435,0;4.8731,.0209,0;5.368,.4317,0;3.4562,.1052,0;4.0587,-.1167,0;-1.7012,6.5551,0;-1.9052,7.1926,0;5.655,1.2116,0;5.5479,1.8446,0;3.5954,2.5639,0;3.1032,2.1517,0;2.9258,.7383,0;4.7578,2.7096,0;

Duplicates CHEMBL5199009_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.sdf

Formula	C₂₁H₂₃ClN₄O₂
MW	398.89
InChIKey	RVQDEFDCOKNXQK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.6544
PSA	65.54
MR	117.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.01675
PM7_Total_Energy_ev	-4491.88011
PM7_Electronic_Energy_ev	-39622.4348
PM7_Dipole_Debye	6.90434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	372.14
PM7_COSMO_Volue_cubic_ang	462.51
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.605642822384428
OPENEYE_Name	~{N}-(3-chloro-2-pyridyl)-3-(2-oxopyrrolidin-1-yl)-~{N}-[(3~{R})-3-piperidyl]benzamide
SMILES	c1cc(cc(c1)N2C(=O)CCC2)C(=O)N(c3c(cccn3)Cl)C4CCCNC4
Canonical_SMILES	O=C1CCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCCNC1
InChI	1/C21H23ClN4O2/c22-18-8-3-11-24-20(18)26(17-7-2-10-23-14-17)21(28)15-5-1-6-16(13-15)25-12-4-9-19(25)27/h1,3,5-6,8,11,13,17,23H,2,4,7,9-10,12,14H2
InChI_3D	1S/C21H23ClN4O2/c22-18-8-3-11-24-20(18)26(17-7-2-10-23-14-17)21(28)15-5-1-6-16(13-15)25-12-4-9-19(25)27/h1,3,5-6,8,11,13,17,23H,2,4,7,9-10,12,14H2/t17-/m1/s1
AuxInfo	1/0/N:1,16,2,15,3,4,17,5,14,19,7,18,6,20,8,9,21,10,12,11,13,28,23,22,24,25,26,27/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;s5;d10;;s8;s12;s14;;s16;s15;s16;;s17s20;d7s11;s19s20;s9s12s18;s11s13s21;d12;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.51,3.8822,0;-.8675,.4975,0;-.6433,3.3834,0;-1.5085,4.8874,0;;.2265,4.8848,0;-.8675,1.5027,0;.225,3.8796,0;-.6402,5.3938,0;.8675,.4975,0;.8675,1.5027,0;.1703,6.9822,0;1.7379,3.0001,0;-.1333,7.9349,0;-1.1348,7.9379,0;4.876,.5209,0;3.89,.354,0;-1.4494,6.9871,0;5.2235,1.4641,0;3.5955,2.0639,0;3.248,1.1207,0;0,2.0104,0;4.585,2.2404,0;-.6387,6.3938,0;1.735,2.0001,0;1.1206,6.6707,0;2.6054,3.4976,0;1.7328,-.0038,0;-1.943,3.6322,0;-1.3001,.2469,0;-.644,2.8834,0;-1.9419,5.1368,0;0,-.5,0;.6606,5.1329,0;-1.3012,1.7514,0;-.1836,8.4323,0;.3563,8.0365,0;-1.6234,8.0441,0;-1.0806,8.435,0;4.8731,.0209,0;5.368,.4317,0;3.4562,.1052,0;4.0587,-.1167,0;-1.7012,6.5551,0;-1.9052,7.1926,0;5.655,1.2116,0;5.5479,1.8446,0;3.5954,2.5639,0;3.1032,2.1517,0;2.9258,.7383,0;4.7578,2.7096,0;
Duplicates	CHEMBL5199009_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p0.sdf