CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190063_p0 (2532235)

Formula C₂₆H₂₉N₅O₂S

MW 475.61

InChIKey INGUMQMXZXXRGY-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.3404

PSA 99.66

MR 141.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.60489

PM7_Total_Energy_ev -5282.10846

PM7_Electronic_Energy_ev -47077.77059

PM7_Dipole_Debye 1.69845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.836

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 502.86

PM7_COSMO_Volue_cubic_ang 566.14

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 7.836

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -4.3165

PM7_Electronigativity_ev 4.3165

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 2.646991369512715

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

SMILES c1ccc(cc1)CNC(=O)Nc2cn(c3c2cc(cc3)c4nc(cs4)CN5CCOCC5)CC

Canonical_SMILES CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCOCC1)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)/f/h27,29H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8461,.28,0;-5.0249,-1.4457,0;-5.8459,.3837,0;-6.0248,-1.3421,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-6.4403,-.4269,0;-.9698,-1.5003,0;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;-2.1524,-2.1617,0;-4.3609,.4008,0;-4.8812,.7788,0;-5.1616,-1.9267,0;-4.5748,-1.6634,0;-5.7078,.8642,0;-6.2948,.604,0;-6.5093,-1.4657,0;-5.9882,-1.8408,0;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;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;

Duplicates CHEMBL5190063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.sdf

Formula	C₂₆H₂₉N₅O₂S
MW	475.61
InChIKey	INGUMQMXZXXRGY-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.3404
PSA	99.66
MR	141.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.60489
PM7_Total_Energy_ev	-5282.10846
PM7_Electronic_Energy_ev	-47077.77059
PM7_Dipole_Debye	1.69845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.836
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	502.86
PM7_COSMO_Volue_cubic_ang	566.14
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	7.836
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-4.3165
PM7_Electronigativity_ev	4.3165
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	2.646991369512715
OPENEYE_Name	1-benzyl-3-[1-ethyl-5-[4-(morpholinomethyl)thiazol-2-yl]indol-3-yl]urea
SMILES	c1ccc(cc1)CNC(=O)Nc2cn(c3c2cc(cc3)c4nc(cs4)CN5CCOCC5)CC
Canonical_SMILES	CCn1cc(c2c1ccc(c2)c1scc(n1)CN1CCOCC1)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)/f/h27,29H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;-4.8461,.28,0;-5.0249,-1.4457,0;-5.8459,.3837,0;-6.0248,-1.3421,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-4.4406,-.6341,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-6.4403,-.4269,0;-.9698,-1.5003,0;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;-2.1524,-2.1617,0;-4.3609,.4008,0;-4.8812,.7788,0;-5.1616,-1.9267,0;-4.5748,-1.6634,0;-5.7078,.8642,0;-6.2948,.604,0;-6.5093,-1.4657,0;-5.9882,-1.8408,0;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;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;
Duplicates	CHEMBL5190063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190063_p0.sdf