CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185268_s0_p0 (2527032)

Formula C₁₈H₂₂N₄O₂S

MW 358.46

InChIKey KDWDKRBHVSULHG-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.0361

PSA 102.57

MR 103.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.73798

PM7_Total_Energy_ev -4019.7415

PM7_Electronic_Energy_ev -31377.62477

PM7_Dipole_Debye 4.81615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 382.42

PM7_COSMO_Volue_cubic_ang 426.66

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.2403959438478456

OPENEYE_Name (1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-phenyl-piperidine-3-carboxamide

SMILES c1ccc(cc1)NC(=O)C2CCCN(C2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)Nc1ccccc1

InChI 1/C18H22N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H

InChI_3D 1S/C18H22N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)(H,19,20,23)/t14-/m0/s1

AuxInfo 1/1/N:17,1,2,3,12,13,4,5,14,6,15,18,11,16,7,8,10,9,19,22,21,20,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;s12;s12;;s10s13s15;s11;s8;s6d9;s14s15s18;s7s10;s9s11;d10;d11;s8s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:6.1984,.5529,0;5.5586,1.3215,0;5.8582,-.3874,0;4.5685,1.1479,0;4.8681,-.561,0;-.8108,4.5957,0;4.2182,.2057,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;3.2333,.0331,0;1.0863,6.3609,0;2.9341,1.7391,0;2.4893,5.3453,0;.811,4.5959,0;6.6909,.6393,0;5.7307,1.7909,0;6.1798,-.7703,0;4.2486,1.5322,0;4.698,-1.0312,0;-1.2861,4.4404,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;3.0618,-.4366,0;.8821,6.8174,0;

Duplicates CHEMBL5185268_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.sdf

Formula	C₁₈H₂₂N₄O₂S
MW	358.46
InChIKey	KDWDKRBHVSULHG-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.0361
PSA	102.57
MR	103.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.73798
PM7_Total_Energy_ev	-4019.7415
PM7_Electronic_Energy_ev	-31377.62477
PM7_Dipole_Debye	4.81615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	382.42
PM7_COSMO_Volue_cubic_ang	426.66
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.2403959438478456
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-phenyl-piperidine-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2CCCN(C2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ncc(s1)CN1CCC[C@@H](C1)C(=O)Nc1ccccc1
InChI	1/C18H22N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)(H,19,20,23)/f/h20-21H
InChI_3D	1S/C18H22N4O2S/c1-13(23)20-18-19-10-16(25-18)12-22-9-5-6-14(11-22)17(24)21-15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)(H,19,20,23)/t14-/m0/s1
AuxInfo	1/1/N:17,1,2,3,12,13,4,5,14,6,15,18,11,16,7,8,10,9,19,22,21,20,24,23,25/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;s12;s12;;s10s13s15;s11;s8;s6d9;s14s15s18;s7s10;s9s11;d10;d11;s8s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;s22;/rC:6.1984,.5529,0;5.5586,1.3215,0;5.8582,-.3874,0;4.5685,1.1479,0;4.8681,-.561,0;-.8108,4.5957,0;4.2182,.2057,0;0,4.0104,0;.4999,5.5509,0;2.5912,.7997,0;2.081,6.2581,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;3.2333,.0331,0;1.0863,6.3609,0;2.9341,1.7391,0;2.4893,5.3453,0;.811,4.5959,0;6.6909,.6393,0;5.7307,1.7909,0;6.1798,-.7703,0;4.2486,1.5322,0;4.698,-1.0312,0;-1.2861,4.4404,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;3.0618,-.4366,0;.8821,6.8174,0;
Duplicates	CHEMBL5185268_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p0.sdf