CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186260_p7 (2528099)

Formula C₂₀H₂₇ClN₅O₂

MW 404.92

InChIKey NCHPHBZMJYKGME-COVZXEKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.3938

PSA 80.46

MR 114.638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.51137

PM7_Total_Energy_ev -4602.8399

PM7_Electronic_Energy_ev -38755.79284

PM7_Dipole_Debye 17.06642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.025

PM7_LUMO_Energy_ev -3.623

PM7_COSMO_Area_square_ang 432.02

PM7_COSMO_Volue_cubic_ang 492.06

PM7_Electron_Affinity_ev 3.623

PM7_Ionization_Energy_ev 11.025

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -7.324

PM7_Electronigativity_ev 7.324

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 7.246821940016212

OPENEYE_Name 1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide

SMILES c1cc(ccc1NC(=O)Cn2ccc(n2)C(=O)NC3CC[NH+](CC3)C(C)C)Cl

Canonical_SMILES O=C(Cn1ccc(n1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C)Nc1ccc(cc1)Cl

InChI 1/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/p+1/fC20H27ClN5O2/h22-23,25H/q+1

InChI_3D 1S/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/p+1

AuxInfo 1/1/N:17,18,3,4,1,2,12,13,5,14,15,6,19,20,8,7,16,9,11,10,28,24,25,21,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;;;;s12;s13;s12s13;;;s11;s17s18;d9;s6s19s21;s14s15s20;s7s11;s10s16;d10;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s23;/rC:.5817,-8.6598,0;2.3123,-8.5373,0;.6526,-9.6625,0;2.3833,-9.54,0;2.42,-2.9759,0;2.7947,-3.9047,0;1.4119,-8.1023,0;1.5538,-10.1077,0;1.4227,-3.0477,0;.7807,-2.281,0;2.1698,-6.5449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.0992,-5.5474,0;-1.1275,3.3488,0;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;1.3413,-7.1048,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.069,-6.9825,0;1.6244,-11.1052,0;.1324,-8.4403,0;2.7262,-8.2568,0;.2375,-9.9412,0;2.8335,-9.7575,0;2.6847,-2.5517,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.598,-5.5121,0;1.6005,-5.5827,0;-1.5099,3.0266,0;.8917,-6.886,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5186260_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.sdf

Formula	C₂₀H₂₇ClN₅O₂
MW	404.92
InChIKey	NCHPHBZMJYKGME-COVZXEKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.3938
PSA	80.46
MR	114.638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.51137
PM7_Total_Energy_ev	-4602.8399
PM7_Electronic_Energy_ev	-38755.79284
PM7_Dipole_Debye	17.06642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.025
PM7_LUMO_Energy_ev	-3.623
PM7_COSMO_Area_square_ang	432.02
PM7_COSMO_Volue_cubic_ang	492.06
PM7_Electron_Affinity_ev	3.623
PM7_Ionization_Energy_ev	11.025
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-7.324
PM7_Electronigativity_ev	7.324
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	7.246821940016212
OPENEYE_Name	1-[2-(4-chloroanilino)-2-oxo-ethyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide
SMILES	c1cc(ccc1NC(=O)Cn2ccc(n2)C(=O)NC3CC[NH+](CC3)C(C)C)Cl
Canonical_SMILES	O=C(Cn1ccc(n1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C)Nc1ccc(cc1)Cl
InChI	1/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/p+1/fC20H27ClN5O2/h22-23,25H/q+1
InChI_3D	1S/C20H26ClN5O2/c1-14(2)25-10-7-17(8-11-25)23-20(28)18-9-12-26(24-18)13-19(27)22-16-5-3-15(21)4-6-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/p+1
AuxInfo	1/1/N:17,18,3,4,1,2,12,13,5,14,15,6,19,20,8,7,16,9,11,10,28,24,25,21,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s9;;;;s12;s13;s12s13;;;s11;s17s18;d9;s6s19s21;s14s15s20;s7s11;s10s16;d10;d11;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s24;s25;s23;/rC:.5817,-8.6598,0;2.3123,-8.5373,0;.6526,-9.6625,0;2.3833,-9.54,0;2.42,-2.9759,0;2.7947,-3.9047,0;1.4119,-8.1023,0;1.5538,-10.1077,0;1.4227,-3.0477,0;.7807,-2.281,0;2.1698,-6.5449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;2.0992,-5.5474,0;-1.1275,3.3488,0;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;1.3413,-7.1048,0;1.1236,-1.3417,0;-.2043,-2.4537,0;3.069,-6.9825,0;1.6244,-11.1052,0;.1324,-8.4403,0;2.7262,-8.2568,0;.2375,-9.9412,0;2.8335,-9.7575,0;2.6847,-2.5517,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;2.598,-5.5121,0;1.6005,-5.5827,0;-1.5099,3.0266,0;.8917,-6.886,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5186260_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186260_p7.sdf