CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187782_p7 (2529720)

Formula C₁₈H₂₀ClN₆S

MW 387.91

InChIKey MZYMYTQHMMTSON-FHIUVNRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.85

PSA 107.58

MR 111.793

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.9557

PM7_Total_Energy_ev -4034.15321

PM7_Electronic_Energy_ev -32891.68044

PM7_Dipole_Debye 17.65831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.769

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 384.46

PM7_COSMO_Volue_cubic_ang 444.69

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 10.769

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -7.225

PM7_Electronigativity_ev 7.225

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 7.3646479966139955

OPENEYE_Name 5-chloro-~{N}4-piperidin-1-ium-4-yl-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine

SMILES c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)NC4CC[NH2+]CC4)Cl

Canonical_SMILES Clc1cnc(nc1NC1CC[NH2+]CC1)Nc1ccc(cn1)c1cscc1

InChI 1/C18H19ClN6S/c19-15-10-22-18(25-17(15)23-14-3-6-20-7-4-14)24-16-2-1-12(9-21-16)13-5-8-26-11-13/h1-2,5,8-11,14,20H,3-4,6-7H2,(H2,21,22,23,24,25)/p+1/fC18H20ClN6S/h20,23-24H/q+1

InChI_3D 1S/C18H19ClN6S/c19-15-10-22-18(25-17(15)23-14-3-6-20-7-4-14)24-16-2-1-12(9-21-16)13-5-8-26-11-13/h1-2,5,8-11,14,20H,3-4,6-7H2,(H2,21,22,23,24,25)/p+1

AuxInfo 1/1/N:1,2,14,15,3,16,17,6,4,5,7,8,9,18,10,11,12,13,26,22,19,20,24,23,21,25/E:(3,4)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+NNSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d4;s3d7s8;d5;s2;s10;;;;s14;s15;s14s15;s4d11;s5d13;d12s13;s16s17;s11s13;s12s18;s6s7;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s22;/rC:;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-4.3343,1.4875,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-4.3284,.4824,0;-.8675,1.5027,0;-3.4582,-.0102,0;-2.5995,1.4976,0;-.9452,-2.0403,0;-2.5715,-2.6448,0;-.595,-2.9826,0;-2.2213,-3.5871,0;-1.9317,-1.8763,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;-1.2312,-3.7607,0;-1.735,2.0001,0;-3.4523,-1.0101,0;2.8173,-1.2096,0;-5.1908,-.0239,0;0,-.5,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.812,-.2893,0;1.4627,-1.3341,0;-.9496,-1.5404,0;-.4535,-1.9497,0;-3.003,-2.8974,0;-2.8948,-2.2634,0;-.1642,-2.7288,0;-.2695,-3.3621,0;-2.2198,-4.0871,0;-2.7133,-3.6763,0;-1.7643,-1.4051,0;-.7961,-4.0069,0;-1.7365,2.5001,0;-3.8839,-1.2627,0;-1.4,-4.2314,0;

Duplicates CHEMBL5187782_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.sdf

Formula	C₁₈H₂₀ClN₆S
MW	387.91
InChIKey	MZYMYTQHMMTSON-FHIUVNRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.85
PSA	107.58
MR	111.793
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.9557
PM7_Total_Energy_ev	-4034.15321
PM7_Electronic_Energy_ev	-32891.68044
PM7_Dipole_Debye	17.65831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.769
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	384.46
PM7_COSMO_Volue_cubic_ang	444.69
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	10.769
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-7.225
PM7_Electronigativity_ev	7.225
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	7.3646479966139955
OPENEYE_Name	5-chloro-~{N}4-piperidin-1-ium-4-yl-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine
SMILES	c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)NC4CC[NH2+]CC4)Cl
Canonical_SMILES	Clc1cnc(nc1NC1CC[NH2+]CC1)Nc1ccc(cn1)c1cscc1
InChI	1/C18H19ClN6S/c19-15-10-22-18(25-17(15)23-14-3-6-20-7-4-14)24-16-2-1-12(9-21-16)13-5-8-26-11-13/h1-2,5,8-11,14,20H,3-4,6-7H2,(H2,21,22,23,24,25)/p+1/fC18H20ClN6S/h20,23-24H/q+1
InChI_3D	1S/C18H19ClN6S/c19-15-10-22-18(25-17(15)23-14-3-6-20-7-4-14)24-16-2-1-12(9-21-16)13-5-8-26-11-13/h1-2,5,8-11,14,20H,3-4,6-7H2,(H2,21,22,23,24,25)/p+1
AuxInfo	1/1/N:1,2,14,15,3,16,17,6,4,5,7,8,9,18,10,11,12,13,26,22,19,20,24,23,21,25/E:(3,4)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+NNSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1d4;s3d7s8;d5;s2;s10;;;;s14;s15;s14s15;s4d11;s5d13;d12s13;s16s17;s11s13;s12s18;s6s7;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;s24;s22;/rC:;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-4.3343,1.4875,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-4.3284,.4824,0;-.8675,1.5027,0;-3.4582,-.0102,0;-2.5995,1.4976,0;-.9452,-2.0403,0;-2.5715,-2.6448,0;-.595,-2.9826,0;-2.2213,-3.5871,0;-1.9317,-1.8763,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;-1.2312,-3.7607,0;-1.735,2.0001,0;-3.4523,-1.0101,0;2.8173,-1.2096,0;-5.1908,-.0239,0;0,-.5,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.812,-.2893,0;1.4627,-1.3341,0;-.9496,-1.5404,0;-.4535,-1.9497,0;-3.003,-2.8974,0;-2.8948,-2.2634,0;-.1642,-2.7288,0;-.2695,-3.3621,0;-2.2198,-4.0871,0;-2.7133,-3.6763,0;-1.7643,-1.4051,0;-.7961,-4.0069,0;-1.7365,2.5001,0;-3.8839,-1.2627,0;-1.4,-4.2314,0;
Duplicates	CHEMBL5187782_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187782_p7.sdf