CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100257 (280)

Formula C₂₉H₂₅FN₄O₃S₂

MW 560.66

InChIKey WMNULCMOLQDEFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 6.6895

PSA 119.67

MR 151.825

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.80039

PM7_Total_Energy_ev -6347.38092

PM7_Electronic_Energy_ev -58591.23081

PM7_Dipole_Debye 8.77444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 522.84

PM7_COSMO_Volue_cubic_ang 637.23

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.7202873723005303

OPENEYE_Name ~{N}-[2-[6-(4-fluorophenyl)-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indol-1-yl]ethyl]methanesulfonamide

SMILES c1cc(cnc1)C2n3ccc(c3CS2)C(=O)c4cn(c5c4ccc(c5)c6ccc(cc6)F)CCNS(=O)(=O)C

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)n(CCNS(=O)(=O)C)cc2C(=O)c1ccn2c1CS[C@@H]2c1cccnc1

InChI 1/C29H25FN4O3S2/c1-39(36,37)32-12-14-33-17-25(23-9-6-20(15-26(23)33)19-4-7-22(30)8-5-19)28(35)24-10-13-34-27(24)18-38-29(34)21-3-2-11-31-16-21/h2-11,13,15-17,29,32H,12,14,18H2,1H3

InChI_3D 1S/C29H25FN4O3S2/c1-39(36,37)32-12-14-33-17-25(23-9-6-20(15-26(23)33)19-4-7-22(30)8-5-19)28(35)24-10-13-34-27(24)18-38-29(34)21-3-2-11-31-16-21/h2-11,13,15-17,29,32H,12,14,18H2,1H3/t29-/m1/s1

AuxInfo 1/0/N:27,1,6,4,5,3,7,8,2,9,11,29,13,28,10,12,14,25,16,17,20,22,15,18,19,21,23,24,26,37,30,33,31,32,34,35,36,38,39/E:(4,5)(7,8)(36,37)/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;s1;;d9;;s2;s4d5;s3d10s16;s9;d14s15;s6d12;s10d15;s7d8;d18;s18s19;s23;s20;;;s28;d11s12;s14s21s28;s13s23s26;s29;d24;;;s22;s25s26;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:7.9718,-4.709,0;.868,-.4978,0;;-1.7306,.9982,0;-.8676,2.5033,0;7.3794,-3.9032,0;-2.6026,1.4982,0;-1.7396,3.0033,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;-2.6115,2.5033,0;4.3876,-2.3851,0;3.0028,-1.2636,0;4.178,-3.3684,0;5.796,-3.1993,0;5.5771,4.5859,0;3.0028,2.268,0;3.3118,3.219,0;6.5667,-5.742,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.8069,3.3999,0;4.391,5.3562,0;-3.479,3.0007,0;5.0486,-3.8718,0;4.599,4.378,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4349,2.7539,0;7.5815,-3.4459,0;-3.0341,1.2456,0;-1.7396,3.5033,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;5.4731,5.075,0;5.6811,4.0969,0;6.0662,4.6899,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;3.2862,4.5416,0;

Duplicates CHEMBL100257

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.sdf

Formula	C₂₉H₂₅FN₄O₃S₂
MW	560.66
InChIKey	WMNULCMOLQDEFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	6.6895
PSA	119.67
MR	151.825
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.80039
PM7_Total_Energy_ev	-6347.38092
PM7_Electronic_Energy_ev	-58591.23081
PM7_Dipole_Debye	8.77444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	522.84
PM7_COSMO_Volue_cubic_ang	637.23
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.7202873723005303
OPENEYE_Name	~{N}-[2-[6-(4-fluorophenyl)-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indol-1-yl]ethyl]methanesulfonamide
SMILES	c1cc(cnc1)C2n3ccc(c3CS2)C(=O)c4cn(c5c4ccc(c5)c6ccc(cc6)F)CCNS(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)n(CCNS(=O)(=O)C)cc2C(=O)c1ccn2c1CS[C@@H]2c1cccnc1
InChI	1/C29H25FN4O3S2/c1-39(36,37)32-12-14-33-17-25(23-9-6-20(15-26(23)33)19-4-7-22(30)8-5-19)28(35)24-10-13-34-27(24)18-38-29(34)21-3-2-11-31-16-21/h2-11,13,15-17,29,32H,12,14,18H2,1H3
InChI_3D	1S/C29H25FN4O3S2/c1-39(36,37)32-12-14-33-17-25(23-9-6-20(15-26(23)33)19-4-7-22(30)8-5-19)28(35)24-10-13-34-27(24)18-38-29(34)21-3-2-11-31-16-21/h2-11,13,15-17,29,32H,12,14,18H2,1H3/t29-/m1/s1
AuxInfo	1/0/N:27,1,6,4,5,3,7,8,2,9,11,29,13,28,10,12,14,25,16,17,20,22,15,18,19,21,23,24,26,37,30,33,31,32,34,35,36,38,39/E:(4,5)(7,8)(36,37)/CRV:39.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d1;d4;s5;;;s1;;d9;;s2;s4d5;s3d10s16;s9;d14s15;s6d12;s10d15;s7d8;d18;s18s19;s23;s20;;;s28;d11s12;s14s21s28;s13s23s26;s29;d24;;;s22;s25s26;s27s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:7.9718,-4.709,0;.868,-.4978,0;;-1.7306,.9982,0;-.8676,2.5033,0;7.3794,-3.9032,0;-2.6026,1.4982,0;-1.7396,3.0033,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;-2.6115,2.5033,0;4.3876,-2.3851,0;3.0028,-1.2636,0;4.178,-3.3684,0;5.796,-3.1993,0;5.5771,4.5859,0;3.0028,2.268,0;3.3118,3.219,0;6.5667,-5.742,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.8069,3.3999,0;4.391,5.3562,0;-3.479,3.0007,0;5.0486,-3.8718,0;4.599,4.378,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4349,2.7539,0;7.5815,-3.4459,0;-3.0341,1.2456,0;-1.7396,3.5033,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;5.4731,5.075,0;5.6811,4.0969,0;6.0662,4.6899,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;3.2862,4.5416,0;
Duplicates	CHEMBL100257
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100257.sdf