CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199009_p7 (2541957)

Formula C₂₁H₂₄ClN₄O₂

MW 399.9

InChIKey RVQDEFDCOKNXQK-OLYNFUEFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.8686

PSA 70.12

MR 117.998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.50825

PM7_Total_Energy_ev -4499.36256

PM7_Electronic_Energy_ev -40147.27332

PM7_Dipole_Debye 14.42593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 371.82

PM7_COSMO_Volue_cubic_ang 464.4

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.119

PM7_Electronigativity_ev 7.119

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.7863097214783075

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

SMILES c1cc(cc(c1)N2C(=O)CCC2)C(=O)N(c3c(cccn3)Cl)C4CCC[NH2+]C4

Canonical_SMILES O=C1CCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1

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/p+1/fC21H24ClN4O2/h23H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.0195,2.4879,0;4.4149,2.7106,0;

Duplicates CHEMBL5199009_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.sdf

Formula	C₂₁H₂₄ClN₄O₂
MW	399.9
InChIKey	RVQDEFDCOKNXQK-OLYNFUEFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.8686
PSA	70.12
MR	117.998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.50825
PM7_Total_Energy_ev	-4499.36256
PM7_Electronic_Energy_ev	-40147.27332
PM7_Dipole_Debye	14.42593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	371.82
PM7_COSMO_Volue_cubic_ang	464.4
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.119
PM7_Electronigativity_ev	7.119
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.7863097214783075
OPENEYE_Name	~{N}-(3-chloro-2-pyridyl)-3-(2-oxopyrrolidin-1-yl)-~{N}-[(3~{R})-piperidin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)N2C(=O)CCC2)C(=O)N(c3c(cccn3)Cl)C4CCC[NH2+]C4
Canonical_SMILES	O=C1CCCN1c1cccc(c1)C(=O)N(c1ncccc1Cl)[C@@H]1CCC[NH2+]C1
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/p+1/fC21H24ClN4O2/h23H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;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;5.0195,2.4879,0;4.4149,2.7106,0;
Duplicates	CHEMBL5199009_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199009_p7.sdf