CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192022_p7 (2534377)

Formula C₂₅H₂₉N₄OS

MW 433.59

InChIKey BDJMWQPLSCHDKJ-ONECSHGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.5657

PSA 83.36

MR 133.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.82255

PM7_Total_Energy_ev -4672.04665

PM7_Electronic_Energy_ev -42149.18367

PM7_Dipole_Debye 19.32321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 457.14

PM7_COSMO_Volue_cubic_ang 535.14

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -7.4585

PM7_Electronigativity_ev 7.4585

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 8.578137586738627

OPENEYE_Name 1-isopropyl-5-[2-[1-(2-thienylmethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one

SMILES c1cc(sc1)C[NH+]2CCC(CC2)c3cc4c(ccnc4[nH]3)c5ccc(=O)n(c5)C(C)C

Canonical_SMILES CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)Cc1cccs1)C

InChI 1/C25H28N4OS/c1-17(2)29-15-19(5-6-24(29)30)21-7-10-26-25-22(21)14-23(27-25)18-8-11-28(12-9-18)16-20-4-3-13-31-20/h3-7,10,13-15,17-18H,8-9,11-12,16H2,1-2H3,(H,26,27)/p+1/fC25H29N4OS/h27-28H/q+1

InChI_3D 1S/C25H28N4OS/c1-17(2)29-15-19(5-6-24(29)30)21-7-10-26-25-22(21)14-23(27-25)18-8-11-28(12-9-18)16-20-4-3-13-31-20/h3-7,10,13-15,17-18H,8-9,11-12,16H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:22,23,1,2,12,13,3,17,18,5,19,20,6,4,14,24,25,21,15,10,8,7,9,16,11,26,27,29,28,30,31/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d1;s4;s3d7;d4;d2;s7;;d12;;s8s12d14;s13;;;s17;s18;s9s17s18;;;s10;s22s23;s5d11;s9s11;s14s16s25;s19s20s24;d16;s6s10;s1;s2;s3;s4;s5;s6;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s29;/rC:10.8681,-1.2798,0;9.9143,-.9745,0;;2.6938,.311,0;0,-1.0058,0;10.8699,-2.2797,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;9.3272,-1.7859,0;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;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;.8723,4.513,0;9.9209,-2.5963,0;11.2717,-.9846,0;9.7582,-.4995,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;11.2758,-2.5717,0;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;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.6635,-2.2867,0;

Duplicates CHEMBL5192022_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.sdf

Formula	C₂₅H₂₉N₄OS
MW	433.59
InChIKey	BDJMWQPLSCHDKJ-ONECSHGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.5657
PSA	83.36
MR	133.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.82255
PM7_Total_Energy_ev	-4672.04665
PM7_Electronic_Energy_ev	-42149.18367
PM7_Dipole_Debye	19.32321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	457.14
PM7_COSMO_Volue_cubic_ang	535.14
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-7.4585
PM7_Electronigativity_ev	7.4585
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	8.578137586738627
OPENEYE_Name	1-isopropyl-5-[2-[1-(2-thienylmethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
SMILES	c1cc(sc1)C[NH+]2CCC(CC2)c3cc4c(ccnc4[nH]3)c5ccc(=O)n(c5)C(C)C
Canonical_SMILES	CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)[C@@H]1CC[N@H+](CC1)Cc1cccs1)C
InChI	1/C25H28N4OS/c1-17(2)29-15-19(5-6-24(29)30)21-7-10-26-25-22(21)14-23(27-25)18-8-11-28(12-9-18)16-20-4-3-13-31-20/h3-7,10,13-15,17-18H,8-9,11-12,16H2,1-2H3,(H,26,27)/p+1/fC25H29N4OS/h27-28H/q+1
InChI_3D	1S/C25H28N4OS/c1-17(2)29-15-19(5-6-24(29)30)21-7-10-26-25-22(21)14-23(27-25)18-8-11-28(12-9-18)16-20-4-3-13-31-20/h3-7,10,13-15,17-18H,8-9,11-12,16H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:22,23,1,2,12,13,3,17,18,5,19,20,6,4,14,24,25,21,15,10,8,7,9,16,11,26,27,29,28,30,31/E:(1,2)(8,9)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;d1;s4;s3d7;d4;d2;s7;;d12;;s8s12d14;s13;;;s17;s18;s9s17s18;;;s10;s22s23;s5d11;s9s11;s14s16s25;s19s20s24;d16;s6s10;s1;s2;s3;s4;s5;s6;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s29;/rC:10.8681,-1.2798,0;9.9143,-.9745,0;;2.6938,.311,0;0,-1.0058,0;10.8699,-2.2797,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;9.3272,-1.7859,0;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;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;8.3272,-1.7889,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;-.0063,3.0169,0;6.5772,-1.7942,0;.8723,4.513,0;9.9209,-2.5963,0;11.2717,-.9846,0;9.7582,-.4995,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;11.2758,-2.5717,0;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;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;8.3287,-2.2889,0;8.3257,-1.2889,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5192022_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192022_p7.sdf