CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185615_s0_p7 (2527415)

Formula C₁₉H₃₂N₅O₂S

MW 394.55

InChIKey KXQNAXRNYIBFFD-XNHWLWKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.6104

PSA 107.01

MR 117.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.23592

PM7_Total_Energy_ev -4458.14882

PM7_Electronic_Energy_ev -37134.94255

PM7_Dipole_Debye 5.4965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.802

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 428.76

PM7_COSMO_Volue_cubic_ang 491.42

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 11.802

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -7.9985

PM7_Electronigativity_ev 7.9985

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 8.410148843170763

OPENEYE_Name 2-[(1~{S},3~{R},4~{R})-4-[(2-acetamidothiazol-5-yl)methyl]-3-methyl-piperazin-4-ium-1-yl]-~{N}-cyclohexyl-acetamide

SMILES c1c(sc(n1)NC(=O)C)C[NH+]2CCN(CC2C)CC(=O)NC3CCCCC3

Canonical_SMILES O=C(NC1CCCCC1)CN1CC[N@@H+]([C@@H](C1)C)Cc1cnc(s1)NC(=O)C

InChI 1/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/fC19H32N5O2S/h21-22,24H/q+1

InChI_3D 1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/t14-/m1/s1

AuxInfo 1/1/N:17,16,6,7,8,9,10,11,12,1,13,18,19,15,4,14,2,5,3,20,23,24,21,22,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;s11;;s9s10;s13;s4;s15;s2;s5;s1d3;s11s13s19;s12s15s18;s3s4;s5s14;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s22;/rC:-1.4184,2.9675,0;-.4211,3.0422,0;-1.0313,4.5425,0;-.2777,6.102,0;.8674,-2.4976,0;3.0287,-6.2851,0;3.3716,-5.3457,0;2.0447,-6.4636,0;2.724,-4.577,0;1.3971,-5.6948,0;;0,1.0051,0;1.7348,0,0;1.7334,-4.7476,0;1.7348,1.0051,0;-.3511,7.0993,0;2.3397,2.6472,0;.2231,2.2774,0;.8674,-1.4976,0;-1.7956,3.8951,0;.8674,-.4976,0;.8674,1.5126,0;-1.1047,5.5398,0;1.7334,-2.9976,0;.6227,5.6669,0;.0014,-2.9976,0;-.1781,4.0125,0;-1.6818,2.5425,0;3.0302,-6.7851,0;3.5212,-6.3714,0;3.8046,-5.5957,0;3.6926,-4.9624,0;1.6125,-6.7148,0;2.2176,-6.9327,0;3.157,-4.327,0;2.5539,-4.1068,0;.9626,-5.4474,0;1.0772,-6.0791,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.2407,-4.6627,0;2.227,.9173,0;.1476,7.136,0;-.8497,7.0626,0;-.3878,7.5979,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.6055,2.5995,0;-.1593,1.9553,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.5549,5.7573,0;2.1664,-2.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5185615_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.sdf

Formula	C₁₉H₃₂N₅O₂S
MW	394.55
InChIKey	KXQNAXRNYIBFFD-XNHWLWKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.6104
PSA	107.01
MR	117.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.23592
PM7_Total_Energy_ev	-4458.14882
PM7_Electronic_Energy_ev	-37134.94255
PM7_Dipole_Debye	5.4965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.802
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	428.76
PM7_COSMO_Volue_cubic_ang	491.42
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	11.802
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-7.9985
PM7_Electronigativity_ev	7.9985
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	8.410148843170763
OPENEYE_Name	2-[(1~{S},3~{R},4~{R})-4-[(2-acetamidothiazol-5-yl)methyl]-3-methyl-piperazin-4-ium-1-yl]-~{N}-cyclohexyl-acetamide
SMILES	c1c(sc(n1)NC(=O)C)C[NH+]2CCN(CC2C)CC(=O)NC3CCCCC3
Canonical_SMILES	O=C(NC1CCCCC1)CN1CC[N@@H+]([C@@H](C1)C)Cc1cnc(s1)NC(=O)C
InChI	1/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/fC19H32N5O2S/h21-22,24H/q+1
InChI_3D	1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)/p+1/t14-/m1/s1
AuxInfo	1/1/N:17,16,6,7,8,9,10,11,12,1,13,18,19,15,4,14,2,5,3,20,23,24,21,22,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s6;s7;s8;;s11;;s9s10;s13;s4;s15;s2;s5;s1d3;s11s13s19;s12s15s18;s3s4;s5s14;d4;d5;s2s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s22;/rC:-1.4184,2.9675,0;-.4211,3.0422,0;-1.0313,4.5425,0;-.2777,6.102,0;.8674,-2.4976,0;3.0287,-6.2851,0;3.3716,-5.3457,0;2.0447,-6.4636,0;2.724,-4.577,0;1.3971,-5.6948,0;;0,1.0051,0;1.7348,0,0;1.7334,-4.7476,0;1.7348,1.0051,0;-.3511,7.0993,0;2.3397,2.6472,0;.2231,2.2774,0;.8674,-1.4976,0;-1.7956,3.8951,0;.8674,-.4976,0;.8674,1.5126,0;-1.1047,5.5398,0;1.7334,-2.9976,0;.6227,5.6669,0;.0014,-2.9976,0;-.1781,4.0125,0;-1.6818,2.5425,0;3.0302,-6.7851,0;3.5212,-6.3714,0;3.8046,-5.5957,0;3.6926,-4.9624,0;1.6125,-6.7148,0;2.2176,-6.9327,0;3.157,-4.327,0;2.5539,-4.1068,0;.9626,-5.4474,0;1.0772,-6.0791,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.2407,-4.6627,0;2.227,.9173,0;.1476,7.136,0;-.8497,7.0626,0;-.3878,7.5979,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.6055,2.5995,0;-.1593,1.9553,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.5549,5.7573,0;2.1664,-2.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5185615_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185615_s0_p7.sdf