CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190347_p7 (2532553)

Formula C₂₃H₂₆ClFN₅O₂S

MW 491

InChIKey RJUZDNDLNGBSPA-RWYXYWTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.6461

PSA 120.87

MR 131.469

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.01251

PM7_Total_Energy_ev -5599.57131

PM7_Electronic_Energy_ev -49078.60552

PM7_Dipole_Debye 16.27423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.357

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 473.05

PM7_COSMO_Volue_cubic_ang 560.95

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 11.357

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 7.223267612903226

OPENEYE_Name 5-(4-chloro-1-methyl-pyrazol-5-yl)-~{N}-[(3~{S},4~{S},6~{S})-4-(3-fluorophenyl)-6-[2-(methylamino)-2-oxo-ethyl]piperidin-1-ium-3-yl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)F)C2CC([NH2+]CC2NC(=O)c3ccc(s3)c4c(cnn4C)Cl)CC(=O)NC

Canonical_SMILES CNC(=O)C[C@H]1[NH2+]C[C@H]([C@@H](C1)c1cccc(c1)F)NC(=O)c1ccc(s1)c1c(Cl)cnn1C

InChI 1/C23H25ClFN5O2S/c1-26-21(31)10-15-9-16(13-4-3-5-14(25)8-13)18(12-27-15)29-23(32)20-7-6-19(33-20)22-17(24)11-28-30(22)2/h3-8,11,15-16,18,27H,9-10,12H2,1-2H3,(H,26,31)(H,29,32)/p+1/fC23H26ClFN5O2S/h26-27,29H/q+1

InChI_3D 1S/C23H25ClFN5O2S/c1-26-21(31)10-15-9-16(13-4-3-5-14(25)8-13)18(12-27-15)29-23(32)20-7-6-19(33-20)22-17(24)11-28-30(22)2/h3-8,11,15-16,18,27H,9-10,12H2,1-2H3,(H,26,31)(H,29,32)/p+1/t15-,16-,18+/m0/s1

AuxInfo 1/1/N:22,21,1,2,3,4,5,6,16,23,7,17,8,9,20,18,10,19,12,13,15,11,14,33,31,28,26,24,27,25,30,29,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2d6;d3s6;s7;d10;d4s11;d5;s13;;;;s8s16;s17s18;s16;;;s15s20;d7;s11s21s24;s17s20;s14s19;s15s22;d14;d15;s9;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s26;/rC:-1.4207,-3.051,0;-.782,-2.2816,0;-2.4111,-2.8789,0;5.6509,.9661,0;4.6591,1.1051,0;-2.1139,-1.1695,0;7.8856,-1.5799,0;-1.1236,-1.3417,0;-2.7627,-1.9372,0;6.8951,-1.4429,0;6.7215,-.4566,0;5.8224,-.019,0;4.2182,.2057,0;3.2333,.0331,0;-3.5748,1.0198,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;7.743,1.0058,0;-4.8994,-.0961,0;-2.5903,1.1954,0;8.3276,-.6824,0;7.6049,.0154,0;0,2.0104,0;2.5912,.7997,0;-3.9149,.0795,0;2.8903,-.9063,0;-4.2191,1.7846,0;-3.7479,-1.766,0;4.9409,-.4921,0;6.2011,-2.1629,0;-1.2479,-3.5202,0;-.2894,-2.3672,0;-2.7304,-3.2636,0;5.9985,1.3255,0;4.4247,1.5467,0;-2.2847,-.6996,0;8.12,-2.0215,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;8.2382,.9368,0;7.2478,1.0749,0;7.8121,1.501,0;-4.8116,-.5883,0;-4.9872,.3961,0;-5.3916,-.1839,0;-2.6781,1.6877,0;-2.5025,.7032,0;-.3221,2.3928,0;2.7627,1.2694,0;-3.5928,-.3029,0;.3221,2.3928,0;

Duplicates CHEMBL5190347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.sdf

Formula	C₂₃H₂₆ClFN₅O₂S
MW	491
InChIKey	RJUZDNDLNGBSPA-RWYXYWTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.6461
PSA	120.87
MR	131.469
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.01251
PM7_Total_Energy_ev	-5599.57131
PM7_Electronic_Energy_ev	-49078.60552
PM7_Dipole_Debye	16.27423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.357
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	473.05
PM7_COSMO_Volue_cubic_ang	560.95
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	11.357
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	7.223267612903226
OPENEYE_Name	5-(4-chloro-1-methyl-pyrazol-5-yl)-~{N}-[(3~{S},4~{S},6~{S})-4-(3-fluorophenyl)-6-[2-(methylamino)-2-oxo-ethyl]piperidin-1-ium-3-yl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)F)C2CC([NH2+]CC2NC(=O)c3ccc(s3)c4c(cnn4C)Cl)CC(=O)NC
Canonical_SMILES	CNC(=O)C[C@H]1[NH2+]C[C@H]([C@@H](C1)c1cccc(c1)F)NC(=O)c1ccc(s1)c1c(Cl)cnn1C
InChI	1/C23H25ClFN5O2S/c1-26-21(31)10-15-9-16(13-4-3-5-14(25)8-13)18(12-27-15)29-23(32)20-7-6-19(33-20)22-17(24)11-28-30(22)2/h3-8,11,15-16,18,27H,9-10,12H2,1-2H3,(H,26,31)(H,29,32)/p+1/fC23H26ClFN5O2S/h26-27,29H/q+1
InChI_3D	1S/C23H25ClFN5O2S/c1-26-21(31)10-15-9-16(13-4-3-5-14(25)8-13)18(12-27-15)29-23(32)20-7-6-19(33-20)22-17(24)11-28-30(22)2/h3-8,11,15-16,18,27H,9-10,12H2,1-2H3,(H,26,31)(H,29,32)/p+1/t15-,16-,18+/m0/s1
AuxInfo	1/1/N:22,21,1,2,3,4,5,6,16,23,7,17,8,9,20,18,10,19,12,13,15,11,14,33,31,28,26,24,27,25,30,29,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s2d6;d3s6;s7;d10;d4s11;d5;s13;;;;s8s16;s17s18;s16;;;s15s20;d7;s11s21s24;s17s20;s14s19;s15s22;d14;d15;s9;s12s13;s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s26;/rC:-1.4207,-3.051,0;-.782,-2.2816,0;-2.4111,-2.8789,0;5.6509,.9661,0;4.6591,1.1051,0;-2.1139,-1.1695,0;7.8856,-1.5799,0;-1.1236,-1.3417,0;-2.7627,-1.9372,0;6.8951,-1.4429,0;6.7215,-.4566,0;5.8224,-.019,0;4.2182,.2057,0;3.2333,.0331,0;-3.5748,1.0198,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;7.743,1.0058,0;-4.8994,-.0961,0;-2.5903,1.1954,0;8.3276,-.6824,0;7.6049,.0154,0;0,2.0104,0;2.5912,.7997,0;-3.9149,.0795,0;2.8903,-.9063,0;-4.2191,1.7846,0;-3.7479,-1.766,0;4.9409,-.4921,0;6.2011,-2.1629,0;-1.2479,-3.5202,0;-.2894,-2.3672,0;-2.7304,-3.2636,0;5.9985,1.3255,0;4.4247,1.5467,0;-2.2847,-.6996,0;8.12,-2.0215,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;8.2382,.9368,0;7.2478,1.0749,0;7.8121,1.501,0;-4.8116,-.5883,0;-4.9872,.3961,0;-5.3916,-.1839,0;-2.6781,1.6877,0;-2.5025,.7032,0;-.3221,2.3928,0;2.7627,1.2694,0;-3.5928,-.3029,0;.3221,2.3928,0;
Duplicates	CHEMBL5190347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190347_p7.sdf