CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185537_s0_p7 (2527331)

Formula C₂₆H₃₂N₇OS

MW 490.65

InChIKey DCNWRYIFSYUHCI-ZNNULTOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.2136

PSA 125.78

MR 149.536

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.64678

PM7_Total_Energy_ev -5392.94556

PM7_Electronic_Energy_ev -50746.72112

PM7_Dipole_Debye 25.60483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 503.94

PM7_COSMO_Volue_cubic_ang 585.84

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 6.123

PM7_Global_Hardness_ev 3.0615

PM7_Global_Softness_ev 0.32663726931242854

PM7_Chemical_Potential_ev -6.8525

PM7_Electronigativity_ev 6.8525

PM7_Back_Donation_Energy_ev -0.765375

PM7_Electrophilicity_ev 7.668913318634656

OPENEYE_Name ~{N}5-[1-[(1~{R},3~{R})-1-benzylpiperidin-1-ium-3-yl]-4-piperidyl]-2-(2-furyl)thiazolo[5,4-d]pyrimidine-5,7-diamine

SMILES c1ccc(cc1)C[NH+]2CCCC(C2)N3CCC(CC3)Nc4nc(c5c(n4)sc(n5)c6ccco6)N

Canonical_SMILES Nc1nc(N[C@@H]2CCN(CC2)[C@@H]2CCC[N@@H+](C2)Cc2ccccc2)nc2c1nc(s2)c1ccco1

InChI 1/C26H31N7OS/c27-23-22-25(35-24(29-22)21-9-5-15-34-21)31-26(30-23)28-19-10-13-33(14-11-19)20-8-4-12-32(17-20)16-18-6-2-1-3-7-18/h1-3,5-7,9,15,19-20H,4,8,10-14,16-17H2,(H3,27,28,30,31)/p+1/fC26H32N7OS/h28,32H,27H2/q+1

InChI_3D 1S/C26H31N7OS/c27-23-22-25(35-24(29-22)21-9-5-15-34-21)31-26(30-23)28-19-10-13-33(14-11-19)20-8-4-12-32(17-20)16-18-6-2-1-3-7-18/h1-3,5-7,9,15,19-20H,4,8,10-14,16-17H2,(H3,27,28,30,31)/p+1/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,16,4,5,6,17,7,18,19,20,21,22,8,26,23,9,25,24,11,10,12,14,13,15,32,33,27,28,29,31,30,34,35/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;;d7;d10;s10;s11;;;s16;;;s16;s18;s19;;s17s23;s18s19;s9;s10d14;s12d15;d13s15;s21s22s24;s20s23s26;s12;s15s25;s8s11;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s32;s32;s33;s31;/rC:-12.5117,.3939,0;-12.1798,1.3372,0;-11.8651,-.369,0;5.8282,1.004,0;-11.1912,1.5195,0;-10.8766,-.1867,0;4.8753,1.3121,0;5.8271,.0041,0;-10.5346,.7585,0;1.736,-.0012,0;4.2858,.5024,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;-6.9449,-.2454,0;-6.0833,.2622,0;-3.018,-.1467,0;-2.7234,1.5631,0;-7.8184,.2521,0;-4.0086,.024,0;-3.714,1.7338,0;-6.9597,1.7597,0;-6.0863,1.2622,0;-2.3805,.6238,0;-9.5512,.9398,0;2.6938,-.3125,0;;.868,1.5138,0;-4.3617,.9651,0;-7.8302,1.2572,0;.8675,-1.4978,0;-.8675,1.5032,0;4.8772,-.3097,0;2.6938,1.3169,0;-13.0034,.3032,0;-12.5047,1.7173,0;-12.0331,-.8399,0;6.2327,1.2979,0;-11.0253,1.9912,0;-10.5533,-.5682,0;4.7207,1.7876,0;6.2321,-.2891,0;-6.6206,-.6259,0;-7.2637,-.6306,0;-5.5913,.3514,0;-5.9091,-.2065,0;-2.5835,-.3941,0;-3.1867,-.6173,0;-2.7249,2.0631,0;-2.2312,1.6509,0;-7.9857,-.2191,0;-8.3116,.3341,0;-4.0057,-.476,0;-4.5003,-.0667,0;-4.1471,1.9838,0;-3.544,2.204,0;-7.2818,2.1421,0;-6.6398,2.144,0;-5.9175,1.7329,0;-2.0572,.2423,0;-9.6419,1.4315,0;-9.4605,.4481,0;1.3004,-1.748,0;.4343,-1.7476,0;-.869,2.0032,0;-8.0031,1.7264,0;

Duplicates CHEMBL5185537_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.sdf

Formula	C₂₆H₃₂N₇OS
MW	490.65
InChIKey	DCNWRYIFSYUHCI-ZNNULTOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.2136
PSA	125.78
MR	149.536
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.64678
PM7_Total_Energy_ev	-5392.94556
PM7_Electronic_Energy_ev	-50746.72112
PM7_Dipole_Debye	25.60483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	503.94
PM7_COSMO_Volue_cubic_ang	585.84
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	6.123
PM7_Global_Hardness_ev	3.0615
PM7_Global_Softness_ev	0.32663726931242854
PM7_Chemical_Potential_ev	-6.8525
PM7_Electronigativity_ev	6.8525
PM7_Back_Donation_Energy_ev	-0.765375
PM7_Electrophilicity_ev	7.668913318634656
OPENEYE_Name	~{N}5-[1-[(1~{R},3~{R})-1-benzylpiperidin-1-ium-3-yl]-4-piperidyl]-2-(2-furyl)thiazolo[5,4-d]pyrimidine-5,7-diamine
SMILES	c1ccc(cc1)C[NH+]2CCCC(C2)N3CCC(CC3)Nc4nc(c5c(n4)sc(n5)c6ccco6)N
Canonical_SMILES	Nc1nc(N[C@@H]2CCN(CC2)[C@@H]2CCC[N@@H+](C2)Cc2ccccc2)nc2c1nc(s2)c1ccco1
InChI	1/C26H31N7OS/c27-23-22-25(35-24(29-22)21-9-5-15-34-21)31-26(30-23)28-19-10-13-33(14-11-19)20-8-4-12-32(17-20)16-18-6-2-1-3-7-18/h1-3,5-7,9,15,19-20H,4,8,10-14,16-17H2,(H3,27,28,30,31)/p+1/fC26H32N7OS/h28,32H,27H2/q+1
InChI_3D	1S/C26H31N7OS/c27-23-22-25(35-24(29-22)21-9-5-15-34-21)31-26(30-23)28-19-10-13-33(14-11-19)20-8-4-12-32(17-20)16-18-6-2-1-3-7-18/h1-3,5-7,9,15,19-20H,4,8,10-14,16-17H2,(H3,27,28,30,31)/p+1/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,16,4,5,6,17,7,18,19,20,21,22,8,26,23,9,25,24,11,10,12,14,13,15,32,33,27,28,29,31,30,34,35/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;;d7;d10;s10;s11;;;s16;;;s16;s18;s19;;s17s23;s18s19;s9;s10d14;s12d15;d13s15;s21s22s24;s20s23s26;s12;s15s25;s8s11;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s32;s32;s33;s31;/rC:-12.5117,.3939,0;-12.1798,1.3372,0;-11.8651,-.369,0;5.8282,1.004,0;-11.1912,1.5195,0;-10.8766,-.1867,0;4.8753,1.3121,0;5.8271,.0041,0;-10.5346,.7585,0;1.736,-.0012,0;4.2858,.5024,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;-6.9449,-.2454,0;-6.0833,.2622,0;-3.018,-.1467,0;-2.7234,1.5631,0;-7.8184,.2521,0;-4.0086,.024,0;-3.714,1.7338,0;-6.9597,1.7597,0;-6.0863,1.2622,0;-2.3805,.6238,0;-9.5512,.9398,0;2.6938,-.3125,0;;.868,1.5138,0;-4.3617,.9651,0;-7.8302,1.2572,0;.8675,-1.4978,0;-.8675,1.5032,0;4.8772,-.3097,0;2.6938,1.3169,0;-13.0034,.3032,0;-12.5047,1.7173,0;-12.0331,-.8399,0;6.2327,1.2979,0;-11.0253,1.9912,0;-10.5533,-.5682,0;4.7207,1.7876,0;6.2321,-.2891,0;-6.6206,-.6259,0;-7.2637,-.6306,0;-5.5913,.3514,0;-5.9091,-.2065,0;-2.5835,-.3941,0;-3.1867,-.6173,0;-2.7249,2.0631,0;-2.2312,1.6509,0;-7.9857,-.2191,0;-8.3116,.3341,0;-4.0057,-.476,0;-4.5003,-.0667,0;-4.1471,1.9838,0;-3.544,2.204,0;-7.2818,2.1421,0;-6.6398,2.144,0;-5.9175,1.7329,0;-2.0572,.2423,0;-9.6419,1.4315,0;-9.4605,.4481,0;1.3004,-1.748,0;.4343,-1.7476,0;-.869,2.0032,0;-8.0031,1.7264,0;
Duplicates	CHEMBL5185537_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185537_s0_p7.sdf