CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185268_s0_p7 (2527033)

Formula C₁₈H₂₃N₄O₂S

MW 359.47

InChIKey KDWDKRBHVSULHG-YOYPORIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.2503

PSA 103.77

MR 104.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.42458

PM7_Total_Energy_ev -4027.09891

PM7_Electronic_Energy_ev -31223.78683

PM7_Dipole_Debye 9.5359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.289

PM7_LUMO_Energy_ev -4.265

PM7_COSMO_Area_square_ang 386.27

PM7_COSMO_Volue_cubic_ang 430.76

PM7_Electron_Affinity_ev 4.265

PM7_Ionization_Energy_ev 11.289

PM7_Energy_Gap_ev 7.024

PM7_Global_Hardness_ev 3.512

PM7_Global_Softness_ev 0.2847380410022779

PM7_Chemical_Potential_ev -7.777

PM7_Electronigativity_ev 7.777

PM7_Back_Donation_Energy_ev -0.878

PM7_Electrophilicity_ev 8.61072451594533

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

SMILES c1ccc(cc1)NC(=O)C2CCC[NH+](C2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H23N4O2S/h20-22H/q+1

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)/p+1/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:48cCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:6.1984,.5529,0;5.5586,1.3215,0;5.8582,-.3874,0;4.5685,1.1479,0;4.8681,-.561,0;2.769,4.0388,0;4.2182,.2057,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;3.2333,.0331,0;2.4555,6.6111,0;2.9341,1.7391,0;.7281,6.7383,0;1.5288,5.0838,0;6.6909,.6393,0;5.7307,1.7909,0;6.1798,-.7703,0;4.2486,1.5322,0;4.698,-1.0312,0;3.0324,3.6138,0;-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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;3.0618,-.4366,0;2.9057,6.8286,0;-.3221,2.3928,0;

Duplicates CHEMBL5185268_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.sdf

Formula	C₁₈H₂₃N₄O₂S
MW	359.47
InChIKey	KDWDKRBHVSULHG-YOYPORIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.2503
PSA	103.77
MR	104.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.42458
PM7_Total_Energy_ev	-4027.09891
PM7_Electronic_Energy_ev	-31223.78683
PM7_Dipole_Debye	9.5359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.289
PM7_LUMO_Energy_ev	-4.265
PM7_COSMO_Area_square_ang	386.27
PM7_COSMO_Volue_cubic_ang	430.76
PM7_Electron_Affinity_ev	4.265
PM7_Ionization_Energy_ev	11.289
PM7_Energy_Gap_ev	7.024
PM7_Global_Hardness_ev	3.512
PM7_Global_Softness_ev	0.2847380410022779
PM7_Chemical_Potential_ev	-7.777
PM7_Electronigativity_ev	7.777
PM7_Back_Donation_Energy_ev	-0.878
PM7_Electrophilicity_ev	8.61072451594533
OPENEYE_Name	(1~{R},3~{S})-1-[(2-acetamidothiazol-5-yl)methyl]-~{N}-phenyl-piperidin-1-ium-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2CCC[NH+](C2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ncc(s1)C[N@@H+]1CCC[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)/p+1/fC18H23N4O2S/h20-22H/q+1
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)/p+1/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:48cCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:6.1984,.5529,0;5.5586,1.3215,0;5.8582,-.3874,0;4.5685,1.1479,0;4.8681,-.561,0;2.769,4.0388,0;4.2182,.2057,0;1.7718,4.1135,0;2.382,5.6138,0;2.5912,.7997,0;1.6285,7.1733,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7019,8.1706,0;1.1275,3.3488,0;3.1463,4.9664,0;0,2.0104,0;3.2333,.0331,0;2.4555,6.6111,0;2.9341,1.7391,0;.7281,6.7383,0;1.5288,5.0838,0;6.6909,.6393,0;5.7307,1.7909,0;6.1798,-.7703,0;4.2486,1.5322,0;4.698,-1.0312,0;3.0324,3.6138,0;-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;1.2033,8.2073,0;2.2006,8.1339,0;1.7386,8.6693,0;1.5099,3.0266,0;.7451,3.6709,0;3.0618,-.4366,0;2.9057,6.8286,0;-.3221,2.3928,0;
Duplicates	CHEMBL5185268_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185268_s0_p7.sdf