CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198372_p7 (2541297)

Formula C₂₄H₃₂N₅O₂S

MW 454.61

InChIKey PMJPTLHLUCIQRE-VNRRYWPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.1743

PSA 100.73

MR 136.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.07431

PM7_Total_Energy_ev -5071.68122

PM7_Electronic_Energy_ev -47412.04295

PM7_Dipole_Debye 22.83061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 457.76

PM7_COSMO_Volue_cubic_ang 563.6

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -7.1895

PM7_Electronigativity_ev 7.1895

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 7.527145806028834

OPENEYE_Name ~{N},~{N}-dimethyl-2-[4-[4-[1-(2-methylsulfanylethyl)-6-oxo-3-pyridyl]-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]acetamide

SMILES c1cnc2c(c1c3ccc(=O)n(c3)CCSC)cc([nH]2)C4CC[NH+](CC4)CC(=O)N(C)C

Canonical_SMILES CSCCn1cc(ccc1=O)c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)CC(=O)N(C)C

InChI 1/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/p+1/fC24H32N5O2S/h26,28H/q+1

InChI_3D 1S/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/p+1

AuxInfo 1/1/N:19,20,21,8,9,1,14,15,3,16,17,23,24,2,10,22,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;s13;;s23;s3d7;s6s7;s10s12s23;s16s17s22;s13s19s20;d12;d13;s21s24;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.322,-.0539,0;10.8246,-.9154,0;-3.4675,5.0219,0;8.3272,-1.7889,0;-.8716,3.5182,0;-1.7369,4.0194,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8723,4.513,0;9.8298,-2.6505,0;-2.6022,4.5207,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;-3.2168,5.4546,0;-3.7181,4.5893,0;-3.9001,5.2725,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.1222,3.0855,0;-.6209,3.9508,0;-1.4862,4.4521,0;-1.9875,3.5868,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5198372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.sdf

Formula	C₂₄H₃₂N₅O₂S
MW	454.61
InChIKey	PMJPTLHLUCIQRE-VNRRYWPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.1743
PSA	100.73
MR	136.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.07431
PM7_Total_Energy_ev	-5071.68122
PM7_Electronic_Energy_ev	-47412.04295
PM7_Dipole_Debye	22.83061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	457.76
PM7_COSMO_Volue_cubic_ang	563.6
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-7.1895
PM7_Electronigativity_ev	7.1895
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	7.527145806028834
OPENEYE_Name	~{N},~{N}-dimethyl-2-[4-[4-[1-(2-methylsulfanylethyl)-6-oxo-3-pyridyl]-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-ium-1-yl]acetamide
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)CCSC)cc([nH]2)C4CC[NH+](CC4)CC(=O)N(C)C
Canonical_SMILES	CSCCn1cc(ccc1=O)c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)CC(=O)N(C)C
InChI	1/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/p+1/fC24H32N5O2S/h26,28H/q+1
InChI_3D	1S/C24H31N5O2S/c1-27(2)23(31)16-28-10-7-17(8-11-28)21-14-20-19(6-9-25-24(20)26-21)18-4-5-22(30)29(15-18)12-13-32-3/h4-6,9,14-15,17H,7-8,10-13,16H2,1-3H3,(H,25,26)/p+1
AuxInfo	1/1/N:19,20,21,8,9,1,14,15,3,16,17,23,24,2,10,22,18,11,5,4,6,12,13,7,25,26,29,28,27,30,31,32/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;;s14;s15;s6s14s15;;;;s13;;s23;s3d7;s6s7;s10s12s23;s16s17s22;s13s19s20;d12;d13;s21s24;s1;s2;s3;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;9.3272,-1.7859,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.322,-.0539,0;10.8246,-.9154,0;-3.4675,5.0219,0;8.3272,-1.7889,0;-.8716,3.5182,0;-1.7369,4.0194,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;9.8246,-.9184,0;.8723,4.513,0;9.8298,-2.6505,0;-2.6022,4.5207,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;8.8897,-.3052,0;9.7542,.1974,0;9.0707,.3784,0;10.8231,-.4154,0;10.8261,-1.4154,0;11.3246,-.9139,0;-3.2168,5.4546,0;-3.7181,4.5893,0;-3.9001,5.2725,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.1222,3.0855,0;-.6209,3.9508,0;-1.4862,4.4521,0;-1.9875,3.5868,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5198372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198372_p7.sdf