CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187802_p0 (2529736)

Formula C₂₂H₂₅N₅O₂S

MW 423.53

InChIKey XMXIFBGBRCPLDG-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0328

PSA 105.81

MR 128.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.17071

PM7_Total_Energy_ev -4736.7618

PM7_Electronic_Energy_ev -39396.01734

PM7_Dipole_Debye 7.4791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 441.71

PM7_COSMO_Volue_cubic_ang 505.07

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 2.883753149711835

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(1-naphthyl)acetamide

SMILES c1ccc2c(c1)cccc2NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1cccc2c1cccc2)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C22H25N5O2S/c1-16(28)24-22-23-13-18(30-22)14-26-9-11-27(12-10-26)15-21(29)25-20-8-4-6-17-5-2-3-7-19(17)20/h2-8,13H,9-12,14-15H2,1H3,(H,25,29)(H,23,24,28)/f/h24-25H

InChI_3D 1S/C22H25N5O2S/c1-16(28)24-22-23-13-18(30-22)14-26-9-11-27(12-10-26)15-21(29)25-20-8-4-6-17-5-2-3-7-19(17)20/h2-8,13H,9-12,14-15H2,1H3,(H,25,29)(H,23,24,28)

AuxInfo 1/1/N:20,1,2,3,4,6,5,7,16,17,18,19,8,21,22,14,9,12,10,11,15,13,23,27,26,24,25,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;d8;;;;;;s16;s17;s14;s12;s15;s8d13;s16s17s21;s18s19s22;s11s15;s13s14;d14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.6039,6.518,0;-2.6012,5.5123,0;.8709,6.5251,0;-1.7373,7.0182,0;-1.7319,5.0069,0;-.0014,7.0239,0;.8723,5.5194,0;.0566,-3.0829,0;-.8668,6.5227,0;-.8654,5.517,0;.0014,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;-3.0372,6.7675,0;-3.0342,5.2624,0;1.3033,6.7763,0;-1.7388,7.5182,0;-1.7306,4.5069,0;-.0028,7.5239,0;1.3059,5.2705,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5187802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.sdf

Formula	C₂₂H₂₅N₅O₂S
MW	423.53
InChIKey	XMXIFBGBRCPLDG-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0328
PSA	105.81
MR	128.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.17071
PM7_Total_Energy_ev	-4736.7618
PM7_Electronic_Energy_ev	-39396.01734
PM7_Dipole_Debye	7.4791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	441.71
PM7_COSMO_Volue_cubic_ang	505.07
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	2.883753149711835
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(1-naphthyl)acetamide
SMILES	c1ccc2c(c1)cccc2NC(=O)CN3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1cccc2c1cccc2)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C22H25N5O2S/c1-16(28)24-22-23-13-18(30-22)14-26-9-11-27(12-10-26)15-21(29)25-20-8-4-6-17-5-2-3-7-19(17)20/h2-8,13H,9-12,14-15H2,1H3,(H,25,29)(H,23,24,28)/f/h24-25H
InChI_3D	1S/C22H25N5O2S/c1-16(28)24-22-23-13-18(30-22)14-26-9-11-27(12-10-26)15-21(29)25-20-8-4-6-17-5-2-3-7-19(17)20/h2-8,13H,9-12,14-15H2,1H3,(H,25,29)(H,23,24,28)
AuxInfo	1/1/N:20,1,2,3,4,6,5,7,16,17,18,19,8,21,22,14,9,12,10,11,15,13,23,27,26,24,25,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;d8;;;;;;s16;s17;s14;s12;s15;s8d13;s16s17s21;s18s19s22;s11s15;s13s14;d14;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.6039,6.518,0;-2.6012,5.5123,0;.8709,6.5251,0;-1.7373,7.0182,0;-1.7319,5.0069,0;-.0014,7.0239,0;.8723,5.5194,0;.0566,-3.0829,0;-.8668,6.5227,0;-.8654,5.517,0;.0014,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;1.7334,4.0126,0;1.6784,-3.0831,0;-3.0372,6.7675,0;-3.0342,5.2624,0;1.3033,6.7763,0;-1.7388,7.5182,0;-1.7306,4.5069,0;-.0028,7.5239,0;1.3059,5.2705,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5187802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p0.sdf