CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199962_p0 (2542956)

Formula C₂₆H₃₀ClN₅O₃S

MW 528.07

InChIKey HSERBMOWEPPECM-XYULLFFJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 5.0103

PSA 130.89

MR 145.529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.77372

PM7_Total_Energy_ev -5857.94227

PM7_Electronic_Energy_ev -53131.58251

PM7_Dipole_Debye 3.19826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.971

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 547.61

PM7_COSMO_Volue_cubic_ang 621.47

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 7.971

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 2.7447789814293753

OPENEYE_Name 1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]thiazol-2-yl]-1-ethyl-indol-3-yl]-3-[(4-chlorophenyl)methyl]urea

SMILES c1cc2c(cc1c3nc(cs3)CN(CCO)CCO)c(cn2CC)NC(=O)NCc4ccc(cc4)Cl

Canonical_SMILES OCCN(Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)Cl)cn2CC)CCO

InChI 1/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/f/h28,30H

InChI_3D 1S/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)

AuxInfo 1/1/N:19,22,2,3,1,5,6,4,23,24,25,26,7,20,21,8,9,12,11,15,16,10,14,13,17,18,36,30,27,29,31,28,33,34,32,35/E:(3,4)(6,7)(9,10)(11,12)(33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s12;s16;s19;;;s23;s24;s16d17;s8s13s22;s14s18;s18s20;s21s23s24;d18;s25;s26;s9s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s33;s34;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.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;8.2126,-3.2566,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-4.8487,.2788,0;-5.0273,-1.444,0;-5.2568,1.1918,0;-5.6139,-2.2539,0;-1.7813,-.0961,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2899,-2.4226,0;-4.4406,-.6341,0;4.6501,-.7284,0;-5.6648,2.1047,0;-6.2005,-3.0637,0;-.9698,-1.5003,0;9.1907,-3.4646,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.1524,-2.1617,0;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;-5.3052,.0748,0;-4.3922,.4829,0;-4.6223,-1.7373,0;-5.4322,-1.1507,0;-4.8003,1.3958,0;-5.7132,.9878,0;-6.0188,-1.9606,0;-5.2089,-2.5472,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-5.3715,2.5097,0;-6.6978,-3.0122,0;

Duplicates CHEMBL5199962_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.sdf

Formula	C₂₆H₃₀ClN₅O₃S
MW	528.07
InChIKey	HSERBMOWEPPECM-XYULLFFJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	5.0103
PSA	130.89
MR	145.529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.77372
PM7_Total_Energy_ev	-5857.94227
PM7_Electronic_Energy_ev	-53131.58251
PM7_Dipole_Debye	3.19826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.971
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	547.61
PM7_COSMO_Volue_cubic_ang	621.47
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	7.971
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	2.7447789814293753
OPENEYE_Name	1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]thiazol-2-yl]-1-ethyl-indol-3-yl]-3-[(4-chlorophenyl)methyl]urea
SMILES	c1cc2c(cc1c3nc(cs3)CN(CCO)CCO)c(cn2CC)NC(=O)NCc4ccc(cc4)Cl
Canonical_SMILES	OCCN(Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)Cl)cn2CC)CCO
InChI	1/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/f/h28,30H
InChI_3D	1S/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)
AuxInfo	1/1/N:19,22,2,3,1,5,6,4,23,24,25,26,7,20,21,8,9,12,11,15,16,10,14,13,17,18,36,30,27,29,31,28,33,34,32,35/E:(3,4)(6,7)(9,10)(11,12)(33,34)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s12;s16;s19;;;s23;s24;s16d17;s8s13s22;s14s18;s18s20;s21s23s24;d18;s25;s26;s9s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s33;s34;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.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;8.2126,-3.2566,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-4.8487,.2788,0;-5.0273,-1.444,0;-5.2568,1.1918,0;-5.6139,-2.2539,0;-1.7813,-.0961,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2899,-2.4226,0;-4.4406,-.6341,0;4.6501,-.7284,0;-5.6648,2.1047,0;-6.2005,-3.0637,0;-.9698,-1.5003,0;9.1907,-3.4646,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.1524,-2.1617,0;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;-5.3052,.0748,0;-4.3922,.4829,0;-4.6223,-1.7373,0;-5.4322,-1.1507,0;-4.8003,1.3958,0;-5.7132,.9878,0;-6.0188,-1.9606,0;-5.2089,-2.5472,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-5.3715,2.5097,0;-6.6978,-3.0122,0;
Duplicates	CHEMBL5199962_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p0.sdf