CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192535_p7 (2534930)

Formula C₂₇H₃₁N₄O₂S

MW 475.63

InChIKey NEUGYMPPLQXINJ-VBSKHFRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.9557

PSA 79.52

MR 145.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.67401

PM7_Total_Energy_ev -5239.29726

PM7_Electronic_Energy_ev -50357.21806

PM7_Dipole_Debye 3.78733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.419

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 481.05

PM7_COSMO_Volue_cubic_ang 595.39

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 11.419

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 7.42465295796575

OPENEYE_Name ethyl 6-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1ccc(cc1)CN2CC[NH+](CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)C

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)C[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3/p+1/fC27H31N4O2S/h30H/q+1

InChI_3D 1S/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3/p+1

AuxInfo 1/1/N:24,23,27,1,2,3,6,7,8,9,4,5,19,20,21,22,25,26,16,11,12,10,14,17,13,18,15,28,30,31,29,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;d13;;;d16;s17;;;s19;s20;s11;;s12;s14;s24;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s18s27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-7.3369,3.9122,0;-6.396,4.2509,0;-7.5198,2.929,0;-.7088,-1.9621,0;.9388,-2.5057,0;-5.6301,3.5998,0;-6.7539,2.2779,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;-5.8052,2.61,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;-.6724,-4.6202,0;4.6041,-4.6062,0;-5.0434,1.9623,0;-1,.0045,0;4.2999,-3.6535,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-5.1597,3.7691,0;-6.8454,1.7864,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;5.0804,-4.4541,0;4.1278,-4.7583,0;4.7562,-5.0825,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.8236,-3.8056,0;4.7762,-3.5014,0;-2.6673,-.4806,0;

Duplicates CHEMBL5192535_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.sdf

Formula	C₂₇H₃₁N₄O₂S
MW	475.63
InChIKey	NEUGYMPPLQXINJ-VBSKHFRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.9557
PSA	79.52
MR	145.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.67401
PM7_Total_Energy_ev	-5239.29726
PM7_Electronic_Energy_ev	-50357.21806
PM7_Dipole_Debye	3.78733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.419
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	481.05
PM7_COSMO_Volue_cubic_ang	595.39
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	11.419
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	7.42465295796575
OPENEYE_Name	ethyl 6-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)C
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)C[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3/p+1/fC27H31N4O2S/h30H/q+1
InChI_3D	1S/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3/p+1
AuxInfo	1/1/N:24,23,27,1,2,3,6,7,8,9,4,5,19,20,21,22,25,26,16,11,12,10,14,17,13,18,15,28,30,31,29,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;d13;;;d16;s17;;;s19;s20;s11;;s12;s14;s24;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s18s27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-7.3369,3.9122,0;-6.396,4.2509,0;-7.5198,2.929,0;-.7088,-1.9621,0;.9388,-2.5057,0;-5.6301,3.5998,0;-6.7539,2.2779,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;-5.8052,2.61,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;-.6724,-4.6202,0;4.6041,-4.6062,0;-5.0434,1.9623,0;-1,.0045,0;4.2999,-3.6535,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-5.1597,3.7691,0;-6.8454,1.7864,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;5.0804,-4.4541,0;4.1278,-4.7583,0;4.7562,-5.0825,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.8236,-3.8056,0;4.7762,-3.5014,0;-2.6673,-.4806,0;
Duplicates	CHEMBL5192535_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p7.sdf