CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187442_p7 (2529359)

Formula C₂₇H₃₁N₄O₃S

MW 491.63

InChIKey YSMRDHFKWIHWQM-MSWJKGEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.6559

PSA 88.75

MR 147.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.01655

PM7_Total_Energy_ev -5534.08541

PM7_Electronic_Energy_ev -53047.87477

PM7_Dipole_Debye 4.09145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 488.87

PM7_COSMO_Volue_cubic_ang 602.08

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -7.522

PM7_Electronigativity_ev 7.522

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 7.371089630015633

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

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

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

InChI 1/C27H30N4O3S/c1-3-34-26(32)24-19-35-27-28-23(25(31(24)27)21-9-11-22(33-2)12-10-21)18-30-15-13-29(14-16-30)17-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3/p+1/fC27H31N4O3S/h30H/q+1

InChI_3D 1S/C27H30N4O3S/c1-3-34-26(32)24-19-35-27-28-23(25(31(24)27)21-9-11-22(33-2)12-10-21)18-30-15-13-29(14-16-30)17-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,27,1,2,3,6,7,4,5,8,9,19,20,21,22,25,26,16,11,10,12,14,17,13,18,15,28,30,31,29,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s17;;;s19;s20;;;s11;s14;s23;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s12s24;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;.7038,-3.2179,0;-.9438,-2.6743,0;-5.6301,3.5998,0;-6.7539,2.2779,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-5.8052,2.61,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-.2417,-6.0787,0;-5.0434,1.9623,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;-.9074,-5.3325,0;3.7676,-1.9865,0;2.4944,.797,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-5.1597,3.7691,0;-6.8454,1.7864,0;.7228,-4.5446,0;-1.7486,-3.7292,0;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;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;

Duplicates CHEMBL5187442_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.sdf

Formula	C₂₇H₃₁N₄O₃S
MW	491.63
InChIKey	YSMRDHFKWIHWQM-MSWJKGEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.6559
PSA	88.75
MR	147.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.01655
PM7_Total_Energy_ev	-5534.08541
PM7_Electronic_Energy_ev	-53047.87477
PM7_Dipole_Debye	4.09145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	488.87
PM7_COSMO_Volue_cubic_ang	602.08
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-7.522
PM7_Electronigativity_ev	7.522
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	7.371089630015633
OPENEYE_Name	ethyl 6-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-(4-methoxyphenyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)OC
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)OC)c(n2)C[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C27H30N4O3S/c1-3-34-26(32)24-19-35-27-28-23(25(31(24)27)21-9-11-22(33-2)12-10-21)18-30-15-13-29(14-16-30)17-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3/p+1/fC27H31N4O3S/h30H/q+1
InChI_3D	1S/C27H30N4O3S/c1-3-34-26(32)24-19-35-27-28-23(25(31(24)27)21-9-11-22(33-2)12-10-21)18-30-15-13-29(14-16-30)17-20-7-5-4-6-8-20/h4-12,19H,3,13-18H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,27,1,2,3,6,7,4,5,8,9,19,20,21,22,25,26,16,11,10,12,14,17,13,18,15,28,30,31,29,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s17;;;s19;s20;;;s11;s14;s23;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s12s24;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;.7038,-3.2179,0;-.9438,-2.6743,0;-5.6301,3.5998,0;-6.7539,2.2779,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-5.8052,2.61,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-.2417,-6.0787,0;-5.0434,1.9623,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;-.9074,-5.3325,0;3.7676,-1.9865,0;2.4944,.797,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-5.1597,3.7691,0;-6.8454,1.7864,0;.7228,-4.5446,0;-1.7486,-3.7292,0;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;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;
Duplicates	CHEMBL5187442_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187442_p7.sdf