CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187250_s0_p0 (2529146)

Formula C₃₃H₃₂N₆O₃S

MW 592.71

InChIKey KMUZGSAUMCIVDB-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 4.1411

PSA 134.73

MR 173.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.45427

PM7_Total_Energy_ev -6661.44597

PM7_Electronic_Energy_ev -63589.7718

PM7_Dipole_Debye 3.42214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 595.58

PM7_COSMO_Volue_cubic_ang 693.85

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.9618978086148435

OPENEYE_Name (2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[6-[2-[4-[(4-hydroxy-1-piperidyl)methyl]phenyl]ethynyl]-1-oxo-isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide

SMILES C(#Cc1ccc2c(c1)C(=O)N(C2)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)CN7CCC(CC7)O

Canonical_SMILES O[C@@H]1CCN(CC1)Cc1ccc(cc1)C#Cc1ccc2c(c1)C(=O)N(C2)[C@@H](c1[nH]cn2c1CCC2)C(=O)Nc1nccs1

InChI 1/C33H32N6O3S/c40-26-11-15-37(16-12-26)19-24-7-4-22(5-8-24)3-6-23-9-10-25-20-39(32(42)27(25)18-23)30(31(41)36-33-34-13-17-43-33)29-28-2-1-14-38(28)21-35-29/h4-5,7-10,13,17-18,21,26,30,40H,1-2,11-12,14-16,19-20H2,(H,34,36,41)/f/h36H

InChI_3D 1S/C33H33N6O3S/c40-26-11-15-37(16-12-26)19-24-7-4-22(5-8-24)3-6-23-9-10-25-20-39(32(42)27(25)18-23)30(31(41)36-33-34-13-17-43-33)29-28-2-1-14-38(28)21-35-29/h4-5,7-10,13,17-18,21,26,30,35,40H,1-2,11-12,14-16,19-20H2,(H,34,36,41)/t30-/m0/s1

AuxInfo 1/5/N:25,24,1,4,5,2,7,8,3,6,26,27,10,28,29,30,11,9,32,23,12,13,14,17,16,31,15,18,19,33,22,21,20,35,34,39,38,36,37,42,41,40,43/E:(4,5)(7,8)(11,12)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;d10;;s1s4d5;s2s3d9;s9;s6d15;s7d8;;d18;;s15;;s16;s18;s24;;;s25;s26;s27;s26s27;s17;s19s22;s12s19;s10d20;d12s18s28;s21s23s33;s29s30s32;s20s22;d21;d22;s31;s11s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s39;s42;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;;-2.5917,-3.5095,0;-3.4613,-2.0081,0;.868,.5079,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;6.4036,-4.5457,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;-7.8102,-4.5271,0;-6.9406,-6.0285,0;8.9234,.8009,0;-6.9404,-4.0233,0;-6.0708,-5.5246,0;-7.8059,-5.5271,0;-5.2009,-4.0183,0;5.0358,-.5035,0;7.3735,-1.3124,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;-6.0663,-4.5195,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;-8.4037,-7.1719,0;5.09,-3.5947,0;-.4337,.2487,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;.868,1.0079,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;6.6976,-4.9502,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;-8.3023,-4.6156,0;-7.9823,-4.0577,0;-6.6191,-6.4113,0;-7.2622,-6.4113,0;9.2917,.4628,0;9.2974,1.1327,0;-7.2631,-3.6414,0;-6.621,-3.6386,0;-5.5782,-5.4391,0;-5.9,-5.9946,0;-8.2985,-5.4415,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;-8.8961,-7.2589,0;

Duplicates CHEMBL5187250_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.sdf

Formula	C₃₃H₃₂N₆O₃S
MW	592.71
InChIKey	KMUZGSAUMCIVDB-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	4.1411
PSA	134.73
MR	173.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.45427
PM7_Total_Energy_ev	-6661.44597
PM7_Electronic_Energy_ev	-63589.7718
PM7_Dipole_Debye	3.42214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	595.58
PM7_COSMO_Volue_cubic_ang	693.85
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.9618978086148435
OPENEYE_Name	(2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[6-[2-[4-[(4-hydroxy-1-piperidyl)methyl]phenyl]ethynyl]-1-oxo-isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	C(#Cc1ccc2c(c1)C(=O)N(C2)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)CN7CCC(CC7)O
Canonical_SMILES	O[C@@H]1CCN(CC1)Cc1ccc(cc1)C#Cc1ccc2c(c1)C(=O)N(C2)[C@@H](c1[nH]cn2c1CCC2)C(=O)Nc1nccs1
InChI	1/C33H32N6O3S/c40-26-11-15-37(16-12-26)19-24-7-4-22(5-8-24)3-6-23-9-10-25-20-39(32(42)27(25)18-23)30(31(41)36-33-34-13-17-43-33)29-28-2-1-14-38(28)21-35-29/h4-5,7-10,13,17-18,21,26,30,40H,1-2,11-12,14-16,19-20H2,(H,34,36,41)/f/h36H
InChI_3D	1S/C33H33N6O3S/c40-26-11-15-37(16-12-26)19-24-7-4-22(5-8-24)3-6-23-9-10-25-20-39(32(42)27(25)18-23)30(31(41)36-33-34-13-17-43-33)29-28-2-1-14-38(28)21-35-29/h4-5,7-10,13,17-18,21,26,30,35,40H,1-2,11-12,14-16,19-20H2,(H,34,36,41)/t30-/m0/s1
AuxInfo	1/5/N:25,24,1,4,5,2,7,8,3,6,26,27,10,28,29,30,11,9,32,23,12,13,14,17,16,31,15,18,19,33,22,21,20,35,34,39,38,36,37,42,41,40,43/E:(4,5)(7,8)(11,12)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;d10;;s1s4d5;s2s3d9;s9;s6d15;s7d8;;d18;;s15;;s16;s18;s24;;;s25;s26;s27;s26s27;s17;s19s22;s12s19;s10d20;d12s18s28;s21s23s33;s29s30s32;s20s22;d21;d22;s31;s11s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s39;s42;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;;-2.5917,-3.5095,0;-3.4613,-2.0081,0;.868,.5079,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;6.4036,-4.5457,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;-7.8102,-4.5271,0;-6.9406,-6.0285,0;8.9234,.8009,0;-6.9404,-4.0233,0;-6.0708,-5.5246,0;-7.8059,-5.5271,0;-5.2009,-4.0183,0;5.0358,-.5035,0;7.3735,-1.3124,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;-6.0663,-4.5195,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;-8.4037,-7.1719,0;5.09,-3.5947,0;-.4337,.2487,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;.868,1.0079,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;6.6976,-4.9502,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;-8.3023,-4.6156,0;-7.9823,-4.0577,0;-6.6191,-6.4113,0;-7.2622,-6.4113,0;9.2917,.4628,0;9.2974,1.1327,0;-7.2631,-3.6414,0;-6.621,-3.6386,0;-5.5782,-5.4391,0;-5.9,-5.9946,0;-8.2985,-5.4415,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;-8.8961,-7.2589,0;
Duplicates	CHEMBL5187250_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p0.sdf