CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189349 (2531414)

Formula C₁₉H₁₇ClN₄OS

MW 384.88

InChIKey GWPQDCLGLHJPSX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.2384

PSA 86.36

MR 108.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.35295

PM7_Total_Energy_ev -4046.08958

PM7_Electronic_Energy_ev -31877.33814

PM7_Dipole_Debye 3.70402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 377.13

PM7_COSMO_Volue_cubic_ang 433.24

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.9630329012961116

OPENEYE_Name (2~{S})-~{N}-(2-chloro-3-pyridyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide

SMILES c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccnc4Cl

Canonical_SMILES O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1cccnc1Cl

InChI 1/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/f/h23H

InChI_3D 1S/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,5,6,7,17,8,18,9,10,11,12,19,13,14,15,26,20,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7;d9s10;d11;;;;s16;s16;s14s17;d8s13;s12d14;s15s18s19;s11s15;d15;s9s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s23;/rC:4.3728,-8.4348,0;3.3728,-8.4395,0;4.8738,-7.5693,0;-.8675,.4975,0;2.8686,-7.5699,0;4.3696,-6.6997,0;;-.8675,1.5027,0;1.8683,-5.7264,0;3.3644,-6.6956,0;.8675,.4975,0;2.8629,-5.8305,0;.8675,1.5027,0;2.5224,-4.2448,0;1.7313,-1.0038,0;4.183,-1.8425,0;3.6823,-2.7098,0;3.5119,-1.1012,0;2.7021,-2.504,0;0,2.0104,0;3.2673,-4.9144,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;1.6539,-4.7494,0;1.735,2.0001,0;4.6236,-8.8674,0;3.1242,-8.8734,0;5.3738,-7.5691,0;-1.3001,.2469,0;2.3686,-7.5723,0;4.6201,-6.267,0;0,-.5,0;-1.3012,1.7514,0;1.535,-6.0992,0;4.5878,-2.136,0;4.5169,-1.4703,0;3.5286,-3.1856,0;4.1393,-2.9128,0;3.9162,-.807,0;3.2625,-.6678,0;2.2021,-2.5046,0;2.1662,.2456,0;

Duplicates CHEMBL5189349

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.sdf

Formula	C₁₉H₁₇ClN₄OS
MW	384.88
InChIKey	GWPQDCLGLHJPSX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.2384
PSA	86.36
MR	108.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.35295
PM7_Total_Energy_ev	-4046.08958
PM7_Electronic_Energy_ev	-31877.33814
PM7_Dipole_Debye	3.70402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	377.13
PM7_COSMO_Volue_cubic_ang	433.24
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.9630329012961116
OPENEYE_Name	(2~{S})-~{N}-(2-chloro-3-pyridyl)-2-(4-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
SMILES	c1ccc(cc1)c2csc(n2)C3CCCN3C(=O)Nc4cccnc4Cl
Canonical_SMILES	O=C(N1CCC[C@H]1c1scc(n1)c1ccccc1)Nc1cccnc1Cl
InChI	1/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/f/h23H
InChI_3D	1S/C19H17ClN4OS/c20-17-14(8-4-10-21-17)23-19(25)24-11-5-9-16(24)18-22-15(12-26-18)13-6-2-1-3-7-13/h1-4,6-8,10,12,16H,5,9,11H2,(H,23,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,5,6,7,17,8,18,9,10,11,12,19,13,14,15,26,20,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7;d9s10;d11;;;;s16;s16;s14s17;d8s13;s12d14;s15s18s19;s11s15;d15;s9s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s23;/rC:4.3728,-8.4348,0;3.3728,-8.4395,0;4.8738,-7.5693,0;-.8675,.4975,0;2.8686,-7.5699,0;4.3696,-6.6997,0;;-.8675,1.5027,0;1.8683,-5.7264,0;3.3644,-6.6956,0;.8675,.4975,0;2.8629,-5.8305,0;.8675,1.5027,0;2.5224,-4.2448,0;1.7313,-1.0038,0;4.183,-1.8425,0;3.6823,-2.7098,0;3.5119,-1.1012,0;2.7021,-2.504,0;0,2.0104,0;3.2673,-4.9144,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;1.6539,-4.7494,0;1.735,2.0001,0;4.6236,-8.8674,0;3.1242,-8.8734,0;5.3738,-7.5691,0;-1.3001,.2469,0;2.3686,-7.5723,0;4.6201,-6.267,0;0,-.5,0;-1.3012,1.7514,0;1.535,-6.0992,0;4.5878,-2.136,0;4.5169,-1.4703,0;3.5286,-3.1856,0;4.1393,-2.9128,0;3.9162,-.807,0;3.2625,-.6678,0;2.2021,-2.5046,0;2.1662,.2456,0;
Duplicates	CHEMBL5189349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189349.sdf