CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195906_p7 (2538652)

Formula C₂₈H₃₃N₅S

MW 471.66

InChIKey QCRCLCQGMMCOIX-DHBHVRLWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 6.5393

PSA 74.93

MR 151.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 454.74036

PM7_Total_Energy_ev -4976.25651

PM7_Electronic_Energy_ev -46828.59297

PM7_Dipole_Debye 39.47655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.667

PM7_LUMO_Energy_ev -6.696

PM7_COSMO_Area_square_ang 499.39

PM7_COSMO_Volue_cubic_ang 590.17

PM7_Electron_Affinity_ev 6.696

PM7_Ionization_Energy_ev 11.667

PM7_Energy_Gap_ev 4.971

PM7_Global_Hardness_ev 2.4855

PM7_Global_Softness_ev 0.40233353450010056

PM7_Chemical_Potential_ev -9.1815

PM7_Electronigativity_ev 9.1815

PM7_Back_Donation_Energy_ev -0.621375

PM7_Electrophilicity_ev 16.958346861798432

OPENEYE_Name 4-(benzothiophen-2-yl)-~{N}-[4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]phenyl]pyrimidin-2-amine

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C[NH+]5CCC(CC5)[NH+]6CCCC6

Canonical_SMILES c1nc(Nc2ccc(cc2)C[N@@H+]2CC[C@H](CC2)[NH+]2CCCC2)nc(c1)c1cc2c(s1)cccc2

InChI 1/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/p+2/fC28H33N5S/h30,32-33H/q+2

InChI_3D 1S/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/p+2

AuxInfo 1/1/N:1,2,19,20,3,8,4,5,6,7,9,21,22,11,23,24,25,26,10,28,13,12,14,27,16,15,17,18,29,33,30,32,31,34/E:(3,4)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;;s19;;;s19;s20;s21;s22;s21s22;s13;s11d18;d16s18;s23s24s27;s25s26s28;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;s31;s32;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;9.7589,-5.7901,0;10.7138,-5.4882,0;7.2765,-3.1089,0;8.9097,-2.5234,0;9.1797,-4.9749,0;10.7242,-4.4867,0;6.9373,-2.1627,0;8.5705,-1.5772,0;8.261,-3.2845,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;9.7714,-4.1683,0;7.5826,-1.392,0;2.6023,1.5026,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;9.9582,-6.2487,0;9.3234,-6.0359,0;11.2115,-5.4408,0;10.8134,-5.9782,0;7.275,-3.6089,0;6.7838,-3.1938,0;9.3442,-2.276,0;9.2285,-2.9086,0;8.8053,-5.3063,0;8.8104,-4.6379,0;10.8326,-3.9986,0;11.2209,-4.5438,0;6.5036,-2.4114,0;6.6162,-1.7794,0;8.5749,-1.0772,0;9.0635,-1.4937,0;8.0882,-3.7537,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;9.978,-3.713,0;7.7568,-.9233,0;

Duplicates CHEMBL5195906_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.sdf

Formula	C₂₈H₃₃N₅S
MW	471.66
InChIKey	QCRCLCQGMMCOIX-DHBHVRLWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	6.5393
PSA	74.93
MR	151.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	454.74036
PM7_Total_Energy_ev	-4976.25651
PM7_Electronic_Energy_ev	-46828.59297
PM7_Dipole_Debye	39.47655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.667
PM7_LUMO_Energy_ev	-6.696
PM7_COSMO_Area_square_ang	499.39
PM7_COSMO_Volue_cubic_ang	590.17
PM7_Electron_Affinity_ev	6.696
PM7_Ionization_Energy_ev	11.667
PM7_Energy_Gap_ev	4.971
PM7_Global_Hardness_ev	2.4855
PM7_Global_Softness_ev	0.40233353450010056
PM7_Chemical_Potential_ev	-9.1815
PM7_Electronigativity_ev	9.1815
PM7_Back_Donation_Energy_ev	-0.621375
PM7_Electrophilicity_ev	16.958346861798432
OPENEYE_Name	4-(benzothiophen-2-yl)-~{N}-[4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C[NH+]5CCC(CC5)[NH+]6CCCC6
Canonical_SMILES	c1nc(Nc2ccc(cc2)C[N@@H+]2CC[C@H](CC2)[NH+]2CCCC2)nc(c1)c1cc2c(s1)cccc2
InChI	1/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/p+2/fC28H33N5S/h30,32-33H/q+2
InChI_3D	1S/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/p+2
AuxInfo	1/1/N:1,2,19,20,3,8,4,5,6,7,9,21,22,11,23,24,25,26,10,28,13,12,14,27,16,15,17,18,29,33,30,32,31,34/E:(3,4)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;;s19;;;s19;s20;s21;s22;s21s22;s13;s11d18;d16s18;s23s24s27;s25s26s28;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;s31;s32;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;9.7589,-5.7901,0;10.7138,-5.4882,0;7.2765,-3.1089,0;8.9097,-2.5234,0;9.1797,-4.9749,0;10.7242,-4.4867,0;6.9373,-2.1627,0;8.5705,-1.5772,0;8.261,-3.2845,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;9.7714,-4.1683,0;7.5826,-1.392,0;2.6023,1.5026,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;9.9582,-6.2487,0;9.3234,-6.0359,0;11.2115,-5.4408,0;10.8134,-5.9782,0;7.275,-3.6089,0;6.7838,-3.1938,0;9.3442,-2.276,0;9.2285,-2.9086,0;8.8053,-5.3063,0;8.8104,-4.6379,0;10.8326,-3.9986,0;11.2209,-4.5438,0;6.5036,-2.4114,0;6.6162,-1.7794,0;8.5749,-1.0772,0;9.0635,-1.4937,0;8.0882,-3.7537,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;9.978,-3.713,0;7.7568,-.9233,0;
Duplicates	CHEMBL5195906_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p7.sdf