CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189785_p0 (2531906)

Formula C₂₆H₃₅N₇S

MW 477.67

InChIKey WQTLRHZZRMRHMI-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.1579

PSA 102.65

MR 147.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.97274

PM7_Total_Energy_ev -5144.76645

PM7_Electronic_Energy_ev -47697.9277

PM7_Dipole_Debye 3.73485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 507.35

PM7_COSMO_Volue_cubic_ang 592.4

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.514137431480031

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

SMILES c1ccnc(c1)c2ccc(cn2)N3CCN(CC3)CCN(C4Cc5c(nc(s5)N)CC4)CCC

Canonical_SMILES CCCN([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)/f/h27H2

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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4413,11.2916,0;6.4285,11.132,0;2.8957,8.206,0;4.805,10.5202,0;3.5322,8.9774,0;6.783,10.1913,0;4.231,7.0979,0;3.2401,7.2672,0;5.1594,9.5796,0;4.523,8.8082,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;2.9487,5.5612,0;1.6153,6.6711,0;2.3056,4.7887,0;.9723,5.8986,0;0,1.0058,0;-3.5615,3.1572,0;-2.576,2.9874,0;.6745,4.185,0;-1.5905,2.8177,0;.0348,3.4165,0;6.1502,9.4104,0;4.8775,7.8676,0;2.6938,-.3125,0;2.6003,6.4986,0;1.3143,4.9536,0;4.2858,.5024,0;-.605,2.6479,0;2.6938,1.3169,0;5.265,11.7595,0;6.745,11.5191,0;2.4029,8.2902,0;4.3117,10.6022,0;3.358,9.4461,0;7.2766,10.1115,0;4.4031,6.6285,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.3802,5.8137,0;3.2719,5.1798,0;1.1816,6.9198,0;1.7854,7.1413,0;2.7401,4.5413,0;2.1383,4.3176,0;.5393,5.6485,0;.6502,6.281,0;-.4922,.918,0;-3.4766,3.6499,0;-3.6463,2.6645,0;-4.0542,3.2421,0;-2.4911,3.4802,0;-2.6609,2.4947,0;.2902,4.5049,0;1.0588,3.8651,0;-1.5056,3.3104,0;-1.6754,2.3249,0;.419,3.0966,0;-.3495,3.7363,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates CHEMBL5189785_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.sdf

Formula	C₂₆H₃₅N₇S
MW	477.67
InChIKey	WQTLRHZZRMRHMI-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.1579
PSA	102.65
MR	147.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.97274
PM7_Total_Energy_ev	-5144.76645
PM7_Electronic_Energy_ev	-47697.9277
PM7_Dipole_Debye	3.73485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	507.35
PM7_COSMO_Volue_cubic_ang	592.4
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.514137431480031
OPENEYE_Name	(6~{S})-~{N}6-propyl-~{N}6-[2-[4-[6-(2-pyridyl)-3-pyridyl]piperazin-1-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILES	c1ccnc(c1)c2ccc(cn2)N3CCN(CC3)CCN(C4Cc5c(nc(s5)N)CC4)CCC
Canonical_SMILES	CCCN([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)/f/h27H2
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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4413,11.2916,0;6.4285,11.132,0;2.8957,8.206,0;4.805,10.5202,0;3.5322,8.9774,0;6.783,10.1913,0;4.231,7.0979,0;3.2401,7.2672,0;5.1594,9.5796,0;4.523,8.8082,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;2.9487,5.5612,0;1.6153,6.6711,0;2.3056,4.7887,0;.9723,5.8986,0;0,1.0058,0;-3.5615,3.1572,0;-2.576,2.9874,0;.6745,4.185,0;-1.5905,2.8177,0;.0348,3.4165,0;6.1502,9.4104,0;4.8775,7.8676,0;2.6938,-.3125,0;2.6003,6.4986,0;1.3143,4.9536,0;4.2858,.5024,0;-.605,2.6479,0;2.6938,1.3169,0;5.265,11.7595,0;6.745,11.5191,0;2.4029,8.2902,0;4.3117,10.6022,0;3.358,9.4461,0;7.2766,10.1115,0;4.4031,6.6285,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.3802,5.8137,0;3.2719,5.1798,0;1.1816,6.9198,0;1.7854,7.1413,0;2.7401,4.5413,0;2.1383,4.3176,0;.5393,5.6485,0;.6502,6.281,0;-.4922,.918,0;-3.4766,3.6499,0;-3.6463,2.6645,0;-4.0542,3.2421,0;-2.4911,3.4802,0;-2.6609,2.4947,0;.2902,4.5049,0;1.0588,3.8651,0;-1.5056,3.3104,0;-1.6754,2.3249,0;.419,3.0966,0;-.3495,3.7363,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	CHEMBL5189785_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189785_p0.sdf