CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190063_p7 (2532236)

Formula C₂₆H₃₀N₅O₂S

MW 476.62

InChIKey INGUMQMXZXXRGY-ZCBXRFIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.5546

PSA 100.86

MR 142.044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.83954

PM7_Total_Energy_ev -5289.59692

PM7_Electronic_Energy_ev -48668.90882

PM7_Dipole_Debye 18.67646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 503.3

PM7_COSMO_Volue_cubic_ang 572.94

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 6.117

PM7_Global_Hardness_ev 3.0585

PM7_Global_Softness_ev 0.3269576589831617

PM7_Chemical_Potential_ev -6.8965

PM7_Electronigativity_ev 6.8965

PM7_Back_Donation_Energy_ev -0.764625

PM7_Electrophilicity_ev 7.775333047245382

OPENEYE_Name 1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ium-4-ylmethyl)thiazol-2-yl]indol-3-yl]urea

SMILES c1ccc(cc1)CNC(=O)Nc2cn(c3c2cc(cc3)c4nc(cs4)C[NH+]5CCOCC5)CC

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)C[NH+]1CCOCC1)NC(=O)NCc1ccccc1

InChI 1/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)/p+1/fC26H30N5O2S/h27,29-30H/q+1

InChI_3D 1S/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)/p+1

AuxInfo 1/1/N:23,26,1,2,3,5,6,4,7,19,20,21,22,8,24,25,9,10,13,12,16,11,15,14,17,18,31,27,30,29,28,32,33,34/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d8;d5s6;s7d11;d9s11;d10;s12;;;;s19;s20;;s13;s16;s23;s16d17;s9s14s26;s19s20s25;s15s18;s18s24;d18;s21s22;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s29;/rC:8.2126,-3.2566,0;7.9064,-2.3046,0;7.5456,-4.0017,0;0,1.0058,0;6.9232,-2.0956,0;6.5623,-3.7926,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-3.1278,-5.2202,0;-3.8921,-3.6626,0;-4.0302,-5.663,0;-4.7945,-4.1054,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-4.8681,-5.1079,0;-1.7839,-.0949,0;8.7017,-3.3606,0;8.2415,-1.9335,0;7.7007,-4.477,0;-.4337,1.2545,0;6.7701,-1.6196,0;6.2289,-4.1652,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.946,-.7917,0;-2.6308,-5.1658,0;-2.9884,-5.7003,0;-4.1866,-3.2585,0;-3.545,-3.3028,0;-3.7345,-6.0662,0;-4.3752,-6.0249,0;-5.2919,-4.157,0;-4.9326,-3.6249,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-2.5778,-4.3416,0;

Duplicates CHEMBL5190063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.sdf

Formula	C₂₆H₃₀N₅O₂S
MW	476.62
InChIKey	INGUMQMXZXXRGY-ZCBXRFIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.5546
PSA	100.86
MR	142.044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.83954
PM7_Total_Energy_ev	-5289.59692
PM7_Electronic_Energy_ev	-48668.90882
PM7_Dipole_Debye	18.67646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	503.3
PM7_COSMO_Volue_cubic_ang	572.94
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	6.117
PM7_Global_Hardness_ev	3.0585
PM7_Global_Softness_ev	0.3269576589831617
PM7_Chemical_Potential_ev	-6.8965
PM7_Electronigativity_ev	6.8965
PM7_Back_Donation_Energy_ev	-0.764625
PM7_Electrophilicity_ev	7.775333047245382
OPENEYE_Name	1-benzyl-3-[1-ethyl-5-[4-(morpholin-4-ium-4-ylmethyl)thiazol-2-yl]indol-3-yl]urea
SMILES	c1ccc(cc1)CNC(=O)Nc2cn(c3c2cc(cc3)c4nc(cs4)C[NH+]5CCOCC5)CC
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)C[NH+]1CCOCC1)NC(=O)NCc1ccccc1
InChI	1/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)/p+1/fC26H30N5O2S/h27,29-30H/q+1
InChI_3D	1S/C26H29N5O2S/c1-2-31-17-23(29-26(32)27-15-19-6-4-3-5-7-19)22-14-20(8-9-24(22)31)25-28-21(18-34-25)16-30-10-12-33-13-11-30/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H2,27,29,32)/p+1
AuxInfo	1/1/N:23,26,1,2,3,5,6,4,7,19,20,21,22,8,24,25,9,10,13,12,16,11,15,14,17,18,31,27,30,29,28,32,33,34/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d8;d5s6;s7d11;d9s11;d10;s12;;;;s19;s20;;s13;s16;s23;s16d17;s9s14s26;s19s20s25;s15s18;s18s24;d18;s21s22;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s29;/rC:8.2126,-3.2566,0;7.9064,-2.3046,0;7.5456,-4.0017,0;0,1.0058,0;6.9232,-2.0956,0;6.5623,-3.7926,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-2.4486,-.8424,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;-1.9485,-1.7084,0;-.8653,-.5013,0;3.9809,-1.4715,0;-3.1278,-5.2202,0;-3.8921,-3.6626,0;-4.0302,-5.663,0;-4.7945,-4.1054,0;3.3118,3.219,0;5.268,-2.6306,0;-2.3539,-2.6225,0;3.0028,2.268,0;-.9695,-1.4974,0;2.6938,1.3169,0;-3.0633,-4.2222,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-4.8681,-5.1079,0;-1.7839,-.0949,0;8.7017,-3.3606,0;8.2415,-1.9335,0;7.7007,-4.477,0;-.4337,1.2545,0;6.7701,-1.6196,0;6.2289,-4.1652,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.946,-.7917,0;-2.6308,-5.1658,0;-2.9884,-5.7003,0;-4.1866,-3.2585,0;-3.545,-3.3028,0;-3.7345,-6.0662,0;-4.3752,-6.0249,0;-5.2919,-4.157,0;-4.9326,-3.6249,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-1.8968,-2.8252,0;-2.8109,-2.4198,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-2.5778,-4.3416,0;
Duplicates	CHEMBL5190063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p7.sdf