CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194154_p0 (2536730)

Formula C₂₇H₃₀FN₅O₂S

MW 507.63

InChIKey ZAGHEJFSWSTRTH-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.604

PSA 110.66

MR 145.923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.64483

PM7_Total_Energy_ev -5884.39871

PM7_Electronic_Energy_ev -51957.64089

PM7_Dipole_Debye 3.22138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.925

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 527.41

PM7_COSMO_Volue_cubic_ang 599.97

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 7.925

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 2.7028425560411673

OPENEYE_Name 1-[1-ethyl-5-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea

SMILES c1cc2c(cc1c3nc(cs3)CN4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(cc5)F

Canonical_SMILES OC[C@@H]1CCCN1Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)F)cn2CC

InChI 1/C27H30FN5O2S/c1-2-32-15-24(31-27(35)29-13-18-5-8-20(28)9-6-18)23-12-19(7-10-25(23)32)26-30-21(17-36-26)14-33-11-3-4-22(33)16-34/h5-10,12,15,17,22,34H,2-4,11,13-14,16H2,1H3,(H2,29,31,35)/f/h29,31H

InChI_3D 1S/C27H30FN5O2S/c1-2-32-15-24(31-27(35)29-13-18-5-8-20(28)9-6-18)23-12-19(7-10-25(23)32)26-30-21(17-36-26)14-33-11-3-4-22(33)16-34/h5-10,12,15,17,22,34H,2-4,11,13-14,16H2,1H3,(H2,29,31,35)/t22-/m0/s1

AuxInfo 1/1/N:23,27,19,20,2,3,1,5,6,4,21,7,24,25,8,26,9,12,11,15,16,22,10,14,13,17,18,35,32,28,31,29,30,34,33,36/E:(5,6)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s19;s19;s20;;s12;s16;s22;s23;s16d17;s8s13s27;s21s22s25;s14s18;s18s24;d18;s26;s15;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;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;-6.7721,-.8983,0;-6.6704,.098,0;-5.8564,-1.2999,0;-5.6919,.3115,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;-4.78,.7219,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-5.1866,-.5568,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-3.8681,1.1323,0;9.1907,-3.4646,0;-.9698,-1.5003,0;-.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;-7.2616,-.7963,0;-6.9244,-1.3746,0;-6.725,.595,0;-7.1704,.0961,0;-6.1048,-1.7338,0;-5.4514,-1.5932,0;-5.8486,.7863,0;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;-4.5748,.266,0;-4.9852,1.1779,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-3.4624,.8401,0;

Duplicates CHEMBL5194154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.sdf

Formula	C₂₇H₃₀FN₅O₂S
MW	507.63
InChIKey	ZAGHEJFSWSTRTH-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.604
PSA	110.66
MR	145.923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.64483
PM7_Total_Energy_ev	-5884.39871
PM7_Electronic_Energy_ev	-51957.64089
PM7_Dipole_Debye	3.22138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.925
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	527.41
PM7_COSMO_Volue_cubic_ang	599.97
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	7.925
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	2.7028425560411673
OPENEYE_Name	1-[1-ethyl-5-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILES	c1cc2c(cc1c3nc(cs3)CN4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(cc5)F
Canonical_SMILES	OC[C@@H]1CCCN1Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)F)cn2CC
InChI	1/C27H30FN5O2S/c1-2-32-15-24(31-27(35)29-13-18-5-8-20(28)9-6-18)23-12-19(7-10-25(23)32)26-30-21(17-36-26)14-33-11-3-4-22(33)16-34/h5-10,12,15,17,22,34H,2-4,11,13-14,16H2,1H3,(H2,29,31,35)/f/h29,31H
InChI_3D	1S/C27H30FN5O2S/c1-2-32-15-24(31-27(35)29-13-18-5-8-20(28)9-6-18)23-12-19(7-10-25(23)32)26-30-21(17-36-26)14-33-11-3-4-22(33)16-34/h5-10,12,15,17,22,34H,2-4,11,13-14,16H2,1H3,(H2,29,31,35)/t22-/m0/s1
AuxInfo	1/1/N:23,27,19,20,2,3,1,5,6,4,21,7,24,25,8,26,9,12,11,15,16,22,10,14,13,17,18,35,32,28,31,29,30,34,33,36/E:(5,6)(8,9)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s19;s19;s20;;s12;s16;s22;s23;s16d17;s8s13s27;s21s22s25;s14s18;s18s24;d18;s26;s15;s9s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;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;-6.7721,-.8983,0;-6.6704,.098,0;-5.8564,-1.2999,0;-5.6919,.3115,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;-4.78,.7219,0;3.0028,2.268,0;-1.7813,-.0961,0;2.6938,1.3169,0;-5.1866,-.5568,0;3.0028,-1.2636,0;4.2899,-2.4226,0;4.6501,-.7284,0;-3.8681,1.1323,0;9.1907,-3.4646,0;-.9698,-1.5003,0;-.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;-7.2616,-.7963,0;-6.9244,-1.3746,0;-6.725,.595,0;-7.1704,.0961,0;-6.1048,-1.7338,0;-5.4514,-1.5932,0;-5.8486,.7863,0;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;-4.5748,.266,0;-4.9852,1.1779,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-3.4624,.8401,0;
Duplicates	CHEMBL5194154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p0.sdf