CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198433_s0_p7 (2541355)

Formula C₃₃H₃₄N₆O₂S

MW 578.73

InChIKey GVOVNRNBMZTWHO-OHKXRVBFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.4

logP 5.3845

PSA 115.7

MR 173.044

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 420.61218

PM7_Total_Energy_ev -6380.52001

PM7_Electronic_Energy_ev -62175.37059

PM7_Dipole_Debye 19.75466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.334

PM7_LUMO_Energy_ev -5.344

PM7_COSMO_Area_square_ang 590.53

PM7_COSMO_Volue_cubic_ang 683.53

PM7_Electron_Affinity_ev 5.344

PM7_Ionization_Energy_ev 12.334

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -8.839

PM7_Electronigativity_ev 8.839

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 11.177098855507868

OPENEYE_Name (2~{S})-2-[1-oxo-6-[2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]ethynyl]isoindolin-2-yl]-2-(2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-4-ium-1-yl)-~{N}-thiazol-2-yl-acetamide

SMILES C(#Cc1ccc2c(c1)C(=O)N(C2)C(c3c4[n+](c[nH]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)C[NH+]7CCCCC7

Canonical_SMILES O=C([C@H](c1[nH]cn2c1CCC2)N1Cc2c(C1=O)cc(cc2)C#Cc1ccc(cc1)C[NH+]1CCCCC1)Nc1nccs1

InChI 1/C33H32N6O2S/c40-31(36-33-34-14-18-42-33)30(29-28-5-4-17-38(28)22-35-29)39-21-26-13-12-24(19-27(26)32(39)41)9-6-23-7-10-25(11-8-23)20-37-15-2-1-3-16-37/h7-8,10-14,18-19,22,30H,1-5,15-17,20-21H2,(H,34,36,40)/p+2/fC33H34N6O2S/h35-37H/q+2

InChI_3D 1S/C33H33N6O2S/c40-31(36-33-34-14-18-42-33)30(29-28-5-4-17-38(28)22-35-29)39-21-26-13-12-24(19-27(26)32(39)41)9-6-23-7-10-25(11-8-23)20-37-15-2-1-3-16-37/h7-8,10-14,18-19,22,30,35H,1-5,15-17,20-21H2,(H,34,36,40)/p+1/t30-/m0/s1

AuxInfo 1/5/N:26,27,28,25,24,1,4,5,2,7,8,3,6,10,30,31,29,11,9,32,23,12,13,14,17,16,15,18,19,33,22,21,20,35,34,39,38,36,37,41,40,42/E:(2,3)(7,8)(10,11)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;d10;;s1s4d5;s2s3d9;s9;s6d15;s7d8;;d18;;s15;;s16;s18;s24;;s26;s26;s25;s27;s28;s17;s19s22;s12s19;s10d20;d12s18s29;s21s23s33;s30s31s32;s20s22;d21;d22;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;s31;s32;s32;s33;s39;s34;s38;/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;-8.6949,-4.5452,0;-8.0539,-3.7776,0;-8.3561,-5.4861,0;8.9234,.8009,0;-7.0641,-3.9527,0;-7.3663,-5.6612,0;-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;-6.7153,-4.8954,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;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;-9.1283,-4.7945,0;-9.0165,-4.1623,0;-8.4873,-3.5282,0;-7.8831,-3.3077,0;-8.3569,-5.9861,0;-8.8488,-5.5717,0;9.2917,.4628,0;9.2974,1.1327,0;-7.0648,-3.4527,0;-6.572,-3.8643,0;-6.9344,-5.9132,0;-7.5385,-6.1306,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;7.219,-1.788,0;-6.3948,-5.2793,0;

Duplicates CHEMBL5198433_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.sdf

Formula	C₃₃H₃₄N₆O₂S
MW	578.73
InChIKey	GVOVNRNBMZTWHO-OHKXRVBFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.4
logP	5.3845
PSA	115.7
MR	173.044
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	420.61218
PM7_Total_Energy_ev	-6380.52001
PM7_Electronic_Energy_ev	-62175.37059
PM7_Dipole_Debye	19.75466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.334
PM7_LUMO_Energy_ev	-5.344
PM7_COSMO_Area_square_ang	590.53
PM7_COSMO_Volue_cubic_ang	683.53
PM7_Electron_Affinity_ev	5.344
PM7_Ionization_Energy_ev	12.334
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-8.839
PM7_Electronigativity_ev	8.839
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	11.177098855507868
OPENEYE_Name	(2~{S})-2-[1-oxo-6-[2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]ethynyl]isoindolin-2-yl]-2-(2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-4-ium-1-yl)-~{N}-thiazol-2-yl-acetamide
SMILES	C(#Cc1ccc2c(c1)C(=O)N(C2)C(c3c4[n+](c[nH]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)C[NH+]7CCCCC7
Canonical_SMILES	O=C([C@H](c1[nH]cn2c1CCC2)N1Cc2c(C1=O)cc(cc2)C#Cc1ccc(cc1)C[NH+]1CCCCC1)Nc1nccs1
InChI	1/C33H32N6O2S/c40-31(36-33-34-14-18-42-33)30(29-28-5-4-17-38(28)22-35-29)39-21-26-13-12-24(19-27(26)32(39)41)9-6-23-7-10-25(11-8-23)20-37-15-2-1-3-16-37/h7-8,10-14,18-19,22,30H,1-5,15-17,20-21H2,(H,34,36,40)/p+2/fC33H34N6O2S/h35-37H/q+2
InChI_3D	1S/C33H33N6O2S/c40-31(36-33-34-14-18-42-33)30(29-28-5-4-17-38(28)22-35-29)39-21-26-13-12-24(19-27(26)32(39)41)9-6-23-7-10-25(11-8-23)20-37-15-2-1-3-16-37/h7-8,10-14,18-19,22,30,35H,1-5,15-17,20-21H2,(H,34,36,40)/p+1/t30-/m0/s1
AuxInfo	1/5/N:26,27,28,25,24,1,4,5,2,7,8,3,6,10,30,31,29,11,9,32,23,12,13,14,17,16,15,18,19,33,22,21,20,35,34,39,38,36,37,41,40,42/E:(2,3)(7,8)(10,11)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;d10;;s1s4d5;s2s3d9;s9;s6d15;s7d8;;d18;;s15;;s16;s18;s24;;s26;s26;s25;s27;s28;s17;s19s22;s12s19;s10d20;d12s18s29;s21s23s33;s30s31s32;s20s22;d21;d22;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;s31;s32;s32;s33;s39;s34;s38;/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;-8.6949,-4.5452,0;-8.0539,-3.7776,0;-8.3561,-5.4861,0;8.9234,.8009,0;-7.0641,-3.9527,0;-7.3663,-5.6612,0;-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;-6.7153,-4.8954,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;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;-9.1283,-4.7945,0;-9.0165,-4.1623,0;-8.4873,-3.5282,0;-7.8831,-3.3077,0;-8.3569,-5.9861,0;-8.8488,-5.5717,0;9.2917,.4628,0;9.2974,1.1327,0;-7.0648,-3.4527,0;-6.572,-3.8643,0;-6.9344,-5.9132,0;-7.5385,-6.1306,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;7.219,-1.788,0;-6.3948,-5.2793,0;
Duplicates	CHEMBL5198433_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198433_s0_p7.sdf