CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189785_p7 (2531907)

Formula C₂₆H₃₆N₇S

MW 478.68

InChIKey WQTLRHZZRMRHMI-LXTACIGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.7408

PSA 103.85

MR 148.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.78713

PM7_Total_Energy_ev -5152.15428

PM7_Electronic_Energy_ev -48050.8233

PM7_Dipole_Debye 21.29866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.035

PM7_LUMO_Energy_ev -3.591

PM7_COSMO_Area_square_ang 511.42

PM7_COSMO_Volue_cubic_ang 595.35

PM7_Electron_Affinity_ev 3.591

PM7_Ionization_Energy_ev 10.035

PM7_Energy_Gap_ev 6.444

PM7_Global_Hardness_ev 3.222

PM7_Global_Softness_ev 0.31036623215394166

PM7_Chemical_Potential_ev -6.813

PM7_Electronigativity_ev 6.813

PM7_Back_Donation_Energy_ev -0.8055

PM7_Electrophilicity_ev 7.2031298882681565

OPENEYE_Name (~{S})-[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-[2-[4-[6-(2-pyridyl)-3-pyridyl]piperazin-1-yl]ethyl]ammonium

SMILES c1ccnc(c1)c2ccc(cn2)N3CCN(CC3)CC[NH+](C4Cc5c(nc(s5)N)CC4)CCC

Canonical_SMILES CCC[N@H+]([C@H]1CCc2c(C1)sc(n2)N)CCN1CCN(CC1)c1ccc(nc1)c1ccccn1

InChI 1/C26H35N7S/c1-2-11-32(20-6-9-24-25(18-20)34-26(27)30-24)15-12-31-13-16-33(17-14-31)21-7-8-23(29-19-21)22-5-3-4-10-28-22/h3-5,7-8,10,19-20H,2,6,9,11-18H2,1H3,(H2,27,30)/p+1/fC26H36N7S/h32H,27H2/q+1

InChI_3D 1S/C26H35N7S/c1-2-11-32(20-6-9-24-25(18-20)34-26(27)30-24)15-12-31-13-16-33(17-14-31)21-7-8-23(29-19-21)22-5-3-4-10-28-22/h3-5,7-8,10,19-20H,2,6,9,11-18H2,1H3,(H2,27,30)/p+1/t20-/m0/s1

AuxInfo 1/1/N:22,23,1,2,4,16,3,5,14,6,25,24,19,20,26,17,18,15,7,21,8,9,10,11,12,13,32,27,28,29,31,33,30,34/E:(13,14)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;;d11;;s11;s12;s14;;;s17;s18;s15s16;;s22;;s23;s24;d6s9;s7d10;s11d13;s8s17s18;s19s20s24;s13;s21s25s26;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s32;s33;/rC:-4.4377,10.8917,0;-3.6796,11.5439,0;-3.718,6.9569,0;-4.2578,9.908,0;-3.8979,7.9406,0;-2.7318,11.2089,0;-2.0103,7.2641,0;-2.7781,6.6153,0;-3.31,9.5731,0;-3.1301,8.5894,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;-1.6612,5.2933,0;-3.3691,4.9887,0;-1.4848,4.3038,0;-3.1926,3.9992,0;0,1.0058,0;-4.6762,.1718,0;-3.6917,.3473,0;-2.074,2.6675,0;-2.7073,.5229,0;-1.8984,1.683,0;-2.5422,10.2218,0;-2.1824,8.2544,0;2.6938,-.3125,0;-2.6025,5.6309,0;-2.2496,3.6519,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;-4.9091,11.0584,0;-3.7717,12.0353,0;-4.0999,6.6342,0;-4.6382,9.5836,0;-4.3686,8.1093,0;-2.3528,11.535,0;-1.5404,7.0933,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.5763,5.7861,0;-1.1612,5.2948,0;-3.8388,4.8172,0;-3.6191,5.4217,0;-1.0156,4.4767,0;-1.2322,3.8723,0;-3.2804,3.507,0;-3.6926,3.9992,0;-.1729,1.475,0;-4.5884,-.3205,0;-4.764,.664,0;-5.1684,.084,0;-3.7795,.8396,0;-3.6039,-.1449,0;-2.5662,2.5797,0;-1.5818,2.7552,0;-2.7951,1.0152,0;-2.6195,.0307,0;-1.4062,1.7708,0;-2.3906,1.5952,0;4.5358,.9354,0;4.5358,.0694,0;-1.635,.2063,0;

Duplicates CHEMBL5189785_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.sdf

Formula	C₂₆H₃₆N₇S
MW	478.68
InChIKey	WQTLRHZZRMRHMI-LXTACIGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.7408
PSA	103.85
MR	148.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.78713
PM7_Total_Energy_ev	-5152.15428
PM7_Electronic_Energy_ev	-48050.8233
PM7_Dipole_Debye	21.29866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.035
PM7_LUMO_Energy_ev	-3.591
PM7_COSMO_Area_square_ang	511.42
PM7_COSMO_Volue_cubic_ang	595.35
PM7_Electron_Affinity_ev	3.591
PM7_Ionization_Energy_ev	10.035
PM7_Energy_Gap_ev	6.444
PM7_Global_Hardness_ev	3.222
PM7_Global_Softness_ev	0.31036623215394166
PM7_Chemical_Potential_ev	-6.813
PM7_Electronigativity_ev	6.813
PM7_Back_Donation_Energy_ev	-0.8055
PM7_Electrophilicity_ev	7.2031298882681565
OPENEYE_Name	(~{S})-[(6~{S})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-[2-[4-[6-(2-pyridyl)-3-pyridyl]piperazin-1-yl]ethyl]ammonium
SMILES	c1ccnc(c1)c2ccc(cn2)N3CCN(CC3)CC[NH+](C4Cc5c(nc(s5)N)CC4)CCC
Canonical_SMILES	CCC[N@H+]([C@H]1CCc2c(C1)sc(n2)N)CCN1CCN(CC1)c1ccc(nc1)c1ccccn1
InChI	1/C26H35N7S/c1-2-11-32(20-6-9-24-25(18-20)34-26(27)30-24)15-12-31-13-16-33(17-14-31)21-7-8-23(29-19-21)22-5-3-4-10-28-22/h3-5,7-8,10,19-20H,2,6,9,11-18H2,1H3,(H2,27,30)/p+1/fC26H36N7S/h32H,27H2/q+1
InChI_3D	1S/C26H35N7S/c1-2-11-32(20-6-9-24-25(18-20)34-26(27)30-24)15-12-31-13-16-33(17-14-31)21-7-8-23(29-19-21)22-5-3-4-10-28-22/h3-5,7-8,10,19-20H,2,6,9,11-18H2,1H3,(H2,27,30)/p+1/t20-/m0/s1
AuxInfo	1/1/N:22,23,1,2,4,16,3,5,14,6,25,24,19,20,26,17,18,15,7,21,8,9,10,11,12,13,32,27,28,29,31,33,30,34/E:(13,14)(16,17)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5s9;;d11;;s11;s12;s14;;;s17;s18;s15s16;;s22;;s23;s24;d6s9;s7d10;s11d13;s8s17s18;s19s20s24;s13;s21s25s26;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s32;s33;/rC:-4.4377,10.8917,0;-3.6796,11.5439,0;-3.718,6.9569,0;-4.2578,9.908,0;-3.8979,7.9406,0;-2.7318,11.2089,0;-2.0103,7.2641,0;-2.7781,6.6153,0;-3.31,9.5731,0;-3.1301,8.5894,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;-1.6612,5.2933,0;-3.3691,4.9887,0;-1.4848,4.3038,0;-3.1926,3.9992,0;0,1.0058,0;-4.6762,.1718,0;-3.6917,.3473,0;-2.074,2.6675,0;-2.7073,.5229,0;-1.8984,1.683,0;-2.5422,10.2218,0;-2.1824,8.2544,0;2.6938,-.3125,0;-2.6025,5.6309,0;-2.2496,3.6519,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;-4.9091,11.0584,0;-3.7717,12.0353,0;-4.0999,6.6342,0;-4.6382,9.5836,0;-4.3686,8.1093,0;-2.3528,11.535,0;-1.5404,7.0933,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-1.5763,5.7861,0;-1.1612,5.2948,0;-3.8388,4.8172,0;-3.6191,5.4217,0;-1.0156,4.4767,0;-1.2322,3.8723,0;-3.2804,3.507,0;-3.6926,3.9992,0;-.1729,1.475,0;-4.5884,-.3205,0;-4.764,.664,0;-5.1684,.084,0;-3.7795,.8396,0;-3.6039,-.1449,0;-2.5662,2.5797,0;-1.5818,2.7552,0;-2.7951,1.0152,0;-2.6195,.0307,0;-1.4062,1.7708,0;-2.3906,1.5952,0;4.5358,.9354,0;4.5358,.0694,0;-1.635,.2063,0;
Duplicates	CHEMBL5189785_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p7.sdf