CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187250_s0_p7 (2529147)

Formula C₃₃H₃₄N₆O₃S

MW 594.73

InChIKey KMUZGSAUMCIVDB-YVFHPFJHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 4.3553

PSA 135.93

MR 174.205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 382.66236

PM7_Total_Energy_ev -6675.66376

PM7_Electronic_Energy_ev -64561.91091

PM7_Dipole_Debye 18.42809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.324

PM7_LUMO_Energy_ev -5.343

PM7_COSMO_Area_square_ang 600.76

PM7_COSMO_Volue_cubic_ang 695.39

PM7_Electron_Affinity_ev 5.343

PM7_Ionization_Energy_ev 12.324

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -8.8335

PM7_Electronigativity_ev 8.8335

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 11.177585195530726

OPENEYE_Name (2~{S})-2-[6-[2-[4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]phenyl]ethynyl]-1-oxo-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+]7CCC(CC7)O

Canonical_SMILES O[C@@H]1CC[N@H+](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)/p+2/fC33H34N6O3S/h35-37H/q+2

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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-8.0539,-3.7776,0;-8.3561,-5.4861,0;8.9234,.8009,0;-7.0641,-3.9527,0;-7.3663,-5.6612,0;-8.6949,-4.5452,0;-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;-10.2118,-5.4179,0;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;-8.4873,-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;-9.0165,-4.1623,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;-10.6444,-5.1672,0;7.219,-1.788,0;-6.3948,-5.2793,0;

Duplicates CHEMBL5187250_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.sdf

Formula	C₃₃H₃₄N₆O₃S
MW	594.73
InChIKey	KMUZGSAUMCIVDB-YVFHPFJHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	4.3553
PSA	135.93
MR	174.205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	382.66236
PM7_Total_Energy_ev	-6675.66376
PM7_Electronic_Energy_ev	-64561.91091
PM7_Dipole_Debye	18.42809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.324
PM7_LUMO_Energy_ev	-5.343
PM7_COSMO_Area_square_ang	600.76
PM7_COSMO_Volue_cubic_ang	695.39
PM7_Electron_Affinity_ev	5.343
PM7_Ionization_Energy_ev	12.324
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-8.8335
PM7_Electronigativity_ev	8.8335
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	11.177585195530726
OPENEYE_Name	(2~{S})-2-[6-[2-[4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]phenyl]ethynyl]-1-oxo-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+]7CCC(CC7)O
Canonical_SMILES	O[C@@H]1CC[N@H+](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)/p+2/fC33H34N6O3S/h35-37H/q+2
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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-8.0539,-3.7776,0;-8.3561,-5.4861,0;8.9234,.8009,0;-7.0641,-3.9527,0;-7.3663,-5.6612,0;-8.6949,-4.5452,0;-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;-10.2118,-5.4179,0;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;-8.4873,-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;-9.0165,-4.1623,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;5.0358,-.0035,0;6.3349,-1.7534,0;-10.6444,-5.1672,0;7.219,-1.788,0;-6.3948,-5.2793,0;
Duplicates	CHEMBL5187250_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187250_s0_p7.sdf