CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187802_p7 (2529737)

Formula C₂₂H₂₆N₅O₂S

MW 424.54

InChIKey XMXIFBGBRCPLDG-BMENRPNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

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 1.87

logP 3.247

PSA 107.01

MR 129.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.63771

PM7_Total_Energy_ev -4744.1286

PM7_Electronic_Energy_ev -38945.86252

PM7_Dipole_Debye 12.24924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -3.885

PM7_COSMO_Area_square_ang 446.24

PM7_COSMO_Volue_cubic_ang 505.03

PM7_Electron_Affinity_ev 3.885

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -7.3995

PM7_Electronigativity_ev 7.3995

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 7.789529129321383

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

SMILES c1ccc2c(c1)cccc2NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C

Canonical_SMILES O=C(Nc1cccc2c1cccc2)C[NH+]1CCN(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)/p+1/fC22H26N5O2S/h24-25,27H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-5.4954,3.678,0;-4.8455,2.9106,0;-2.8425,5.9221,0;-5.1549,4.6188,0;-3.855,3.084,0;-3.831,5.7415,0;-2.1935,5.1538,0;.0566,-3.0829,0;-4.1699,4.8007,0;-3.5209,4.0324,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-5.9876,3.5896,0;-5.0157,2.4404,0;-2.6737,6.3927,0;-5.4782,5.0002,0;-3.5318,2.7025,0;-4.1542,6.123,0;-1.7015,5.2428,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;

Duplicates CHEMBL5187802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.sdf

Formula	C₂₂H₂₆N₅O₂S
MW	424.54
InChIKey	XMXIFBGBRCPLDG-BMENRPNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
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	1.87
logP	3.247
PSA	107.01
MR	129.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.63771
PM7_Total_Energy_ev	-4744.1286
PM7_Electronic_Energy_ev	-38945.86252
PM7_Dipole_Debye	12.24924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-3.885
PM7_COSMO_Area_square_ang	446.24
PM7_COSMO_Volue_cubic_ang	505.03
PM7_Electron_Affinity_ev	3.885
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-7.3995
PM7_Electronigativity_ev	7.3995
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	7.789529129321383
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(1-naphthyl)acetamide
SMILES	c1ccc2c(c1)cccc2NC(=O)C[NH+]3CCN(CC3)Cc4cnc(s4)NC(=O)C
Canonical_SMILES	O=C(Nc1cccc2c1cccc2)C[NH+]1CCN(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)/p+1/fC22H26N5O2S/h24-25,27H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-5.4954,3.678,0;-4.8455,2.9106,0;-2.8425,5.9221,0;-5.1549,4.6188,0;-3.855,3.084,0;-3.831,5.7415,0;-2.1935,5.1538,0;.0566,-3.0829,0;-4.1699,4.8007,0;-3.5209,4.0324,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-5.9876,3.5896,0;-5.0157,2.4404,0;-2.6737,6.3927,0;-5.4782,5.0002,0;-3.5318,2.7025,0;-4.1542,6.123,0;-1.7015,5.2428,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;
Duplicates	CHEMBL5187802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187802_p7.sdf