CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194849_p7 (2537495)

Formula C₂₁H₂₆ClN₄O₂S

MW 433.98

InChIKey ATLGHKYQBCFBNA-JMWRTCNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.0519

PSA 92.74

MR 120.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.5614

PM7_Total_Energy_ev -4701.08076

PM7_Electronic_Energy_ev -37994.31915

PM7_Dipole_Debye 30.09798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.922

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 451.86

PM7_COSMO_Volue_cubic_ang 510.95

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 10.922

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 7.1083466209797805

OPENEYE_Name 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrole-3-carboxamide

SMILES c1cc(sc1c2cc(no2)Cn3ccc(c3)C(=O)NC4CC[NH+](CC4)C(C)C)Cl

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/p+1/fC21H26ClN4O2S/h23,26H/q+1

InChI_3D 1S/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/p+1

AuxInfo 1/1/N:18,19,1,2,3,13,14,5,15,16,4,6,20,21,7,17,10,8,9,11,12,29,25,22,23,24,26,27,28/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s3d6;d4;d1s8;s4;d2;s7;;;s13;s14;s13s14;;;s10;s18s19;d10;s5s6s20;s15s16s21;s12s17;d12;s8s22;s9s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s24;/rC:7.7399,-5.9656,0;8.1105,-6.896,0;1.1783,-4.0189,0;5.1059,-5.3311,0;2.0265,-4.5484,0;2.4218,-2.9776,0;1.4227,-3.0477,0;6.1035,-5.2637,0;6.7422,-6.0331,0;4.7353,-4.4007,0;7.3416,-7.5379,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;3.7659,-4.1552,0;-1.1275,3.3488,0;5.5041,-3.7588,0;2.7965,-3.9097,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;6.3536,-4.295,0;6.4921,-7.0017,0;7.4079,-8.5357,0;8.0064,-5.5426,0;8.5952,-7.0188,0;.7145,-4.2058,0;4.8394,-5.7542,0;2.0601,-5.0473,0;2.6871,-2.5538,0;-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;3.8886,-3.6705,0;3.6431,-4.6399,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5194849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.sdf

Formula	C₂₁H₂₆ClN₄O₂S
MW	433.98
InChIKey	ATLGHKYQBCFBNA-JMWRTCNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.0519
PSA	92.74
MR	120.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.5614
PM7_Total_Energy_ev	-4701.08076
PM7_Electronic_Energy_ev	-37994.31915
PM7_Dipole_Debye	30.09798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.922
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	451.86
PM7_COSMO_Volue_cubic_ang	510.95
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	10.922
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	7.1083466209797805
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)pyrrole-3-carboxamide
SMILES	c1cc(sc1c2cc(no2)Cn3ccc(c3)C(=O)NC4CC[NH+](CC4)C(C)C)Cl
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1ccc(c1)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/p+1/fC21H26ClN4O2S/h23,26H/q+1
InChI_3D	1S/C21H25ClN4O2S/c1-14(2)26-9-6-16(7-10-26)23-21(27)15-5-8-25(12-15)13-17-11-18(28-24-17)19-3-4-20(22)29-19/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,23,27)/p+1
AuxInfo	1/1/N:18,19,1,2,3,13,14,5,15,16,4,6,20,21,7,17,10,8,9,11,12,29,25,22,23,24,26,27,28/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s3d6;d4;d1s8;s4;d2;s7;;;s13;s14;s13s14;;;s10;s18s19;d10;s5s6s20;s15s16s21;s12s17;d12;s8s22;s9s11;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s24;/rC:7.7399,-5.9656,0;8.1105,-6.896,0;1.1783,-4.0189,0;5.1059,-5.3311,0;2.0265,-4.5484,0;2.4218,-2.9776,0;1.4227,-3.0477,0;6.1035,-5.2637,0;6.7422,-6.0331,0;4.7353,-4.4007,0;7.3416,-7.5379,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-.3627,3.9931,0;3.7659,-4.1552,0;-1.1275,3.3488,0;5.5041,-3.7588,0;2.7965,-3.9097,0;0,2.0104,0;1.1236,-1.3417,0;-.2043,-2.4537,0;6.3536,-4.295,0;6.4921,-7.0017,0;7.4079,-8.5357,0;8.0064,-5.5426,0;8.5952,-7.0188,0;.7145,-4.2058,0;4.8394,-5.7542,0;2.0601,-5.0473,0;2.6871,-2.5538,0;-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;3.8886,-3.6705,0;3.6431,-4.6399,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5194849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194849_p7.sdf