CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194154_p7 (2536731)

Formula C₂₇H₃₁FN₅O₂S

MW 508.63

InChIKey ZAGHEJFSWSTRTH-QBIJNMTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.8182

PSA 111.86

MR 146.886

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.49368

PM7_Total_Energy_ev -5891.94477

PM7_Electronic_Energy_ev -53587.88454

PM7_Dipole_Debye 16.86178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 530.84

PM7_COSMO_Volue_cubic_ang 599.87

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 6.18

PM7_Global_Hardness_ev 3.09

PM7_Global_Softness_ev 0.32362459546925565

PM7_Chemical_Potential_ev -6.921

PM7_Electronigativity_ev 6.921

PM7_Back_Donation_Energy_ev -0.7725

PM7_Electrophilicity_ev 7.750848058252427

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

SMILES c1cc2c(cc1c3nc(cs3)C[NH+]4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(cc5)F

Canonical_SMILES OC[C@@H]1CCC[N@H+]1Cc1csc(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)/p+1/fC27H31FN5O2S/h29,31,33H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-6.1355,-1.8721,0;-6.7271,-1.064,0;-5.1865,-1.5572,0;-6.1433,-.2502,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;-5.439,1.3518,0;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;-5.0365,2.2672,0;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;-6.5674,-2.1241,0;-5.9297,-2.3278,0;-7.1004,-.7314,0;-7.0972,-1.4002,0;-5.0805,-2.0458,0;-4.6893,-1.5039,0;-6.5776,-.0025,0;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;-4.9813,1.1506,0;-5.8967,1.553,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-4.5395,2.3218,0;-5.084,-.0675,0;

Duplicates CHEMBL5194154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.sdf

Formula	C₂₇H₃₁FN₅O₂S
MW	508.63
InChIKey	ZAGHEJFSWSTRTH-QBIJNMTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.8182
PSA	111.86
MR	146.886
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.49368
PM7_Total_Energy_ev	-5891.94477
PM7_Electronic_Energy_ev	-53587.88454
PM7_Dipole_Debye	16.86178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	530.84
PM7_COSMO_Volue_cubic_ang	599.87
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	6.18
PM7_Global_Hardness_ev	3.09
PM7_Global_Softness_ev	0.32362459546925565
PM7_Chemical_Potential_ev	-6.921
PM7_Electronigativity_ev	6.921
PM7_Back_Donation_Energy_ev	-0.7725
PM7_Electrophilicity_ev	7.750848058252427
OPENEYE_Name	1-[1-ethyl-5-[4-[[(1~{S},2~{S})-2-(hydroxymethyl)pyrrolidin-1-ium-1-yl]methyl]thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILES	c1cc2c(cc1c3nc(cs3)C[NH+]4CCCC4CO)c(cn2CC)NC(=O)NCc5ccc(cc5)F
Canonical_SMILES	OC[C@@H]1CCC[N@H+]1Cc1csc(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)/p+1/fC27H31FN5O2S/h29,31,33H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-6.1355,-1.8721,0;-6.7271,-1.064,0;-5.1865,-1.5572,0;-6.1433,-.2502,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;-5.439,1.3518,0;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;-5.0365,2.2672,0;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;-6.5674,-2.1241,0;-5.9297,-2.3278,0;-7.1004,-.7314,0;-7.0972,-1.4002,0;-5.0805,-2.0458,0;-4.6893,-1.5039,0;-6.5776,-.0025,0;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;-4.9813,1.1506,0;-5.8967,1.553,0;3.4783,2.1135,0;2.5273,2.4225,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-4.5395,2.3218,0;-5.084,-.0675,0;
Duplicates	CHEMBL5194154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194154_p7.sdf