CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104308_p0 (4460)

Formula C₂₄H₂₉ClN₆OS

MW 485.05

InChIKey PDQOUGMAZKQJHN-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.5389

PSA 129.83

MR 143.885

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.03619

PM7_Total_Energy_ev -5194.94606

PM7_Electronic_Energy_ev -52004.62862

PM7_Dipole_Debye 3.93765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 418.74

PM7_COSMO_Volue_cubic_ang 579.85

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.1882849901088033

OPENEYE_Name 2-[[4,6-diamino-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4Cl)N)O

Canonical_SMILES Nc1nc(SCCN2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1O)N

InChI 1/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/f/h26-27H2

InChI_3D 1S/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)

AuxInfo 1/1/N:2,1,4,3,5,6,8,7,19,20,17,18,23,24,21,22,9,10,11,13,12,14,15,16,33,29,30,25,26,28,27,31,32/E:(9,10)(11,12)(22,23)(26,27)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;;d7s9;d8s10;d11;s11;;;;s17;s18;s9s11;s10;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s12;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;/rC:-2.5916,-2.5088,0;1.7548,10.0153,0;-3.4613,-2.0151,0;2.6194,10.5179,0;-1.7263,-2.0076,0;1.752,9.0153,0;-3.4657,-1.0099,0;3.4899,10.0154,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;-2.6004,-.4985,0;3.4959,9.0102,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;2.6023,1.5026,0;4.362,8.5103,0;-2.5895,-3.0088,0;1.3218,10.2653,0;-3.8929,-2.2676,0;2.6186,11.0179,0;-1.2926,-2.2563,0;1.3186,8.7659,0;-3.9005,-.7631,0;3.9222,10.2667,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0388,.7497,0;

Duplicates CHEMBL104308_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.sdf

Formula	C₂₄H₂₉ClN₆OS
MW	485.05
InChIKey	PDQOUGMAZKQJHN-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.5389
PSA	129.83
MR	143.885
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.03619
PM7_Total_Energy_ev	-5194.94606
PM7_Electronic_Energy_ev	-52004.62862
PM7_Dipole_Debye	3.93765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	418.74
PM7_COSMO_Volue_cubic_ang	579.85
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.1882849901088033
OPENEYE_Name	2-[[4,6-diamino-2-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4ccccc4Cl)N)O
Canonical_SMILES	Nc1nc(SCCN2CCN(CC2)Cc2ccccc2Cl)nc(c1Cc1ccccc1O)N
InChI	1/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)/f/h26-27H2
InChI_3D	1S/C24H29ClN6OS/c25-20-7-3-1-6-18(20)16-31-11-9-30(10-12-31)13-14-33-24-28-22(26)19(23(27)29-24)15-17-5-2-4-8-21(17)32/h1-8,32H,9-16H2,(H4,26,27,28,29)
AuxInfo	1/1/N:2,1,4,3,5,6,8,7,19,20,17,18,23,24,21,22,9,10,11,13,12,14,15,16,33,29,30,25,26,28,27,31,32/E:(9,10)(11,12)(22,23)(26,27)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;;d7s9;d8s10;d11;s11;;;;s17;s18;s9s11;s10;;s23;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s12;s16s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s30;s31;/rC:-2.5916,-2.5088,0;1.7548,10.0153,0;-3.4613,-2.0151,0;2.6194,10.5179,0;-1.7263,-2.0076,0;1.752,9.0153,0;-3.4657,-1.0099,0;3.4899,10.0154,0;-1.7307,-1.0024,0;2.6225,8.5128,0;;-2.6004,-.4985,0;3.4959,9.0102,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;2.6023,1.5026,0;4.362,8.5103,0;-2.5895,-3.0088,0;1.3218,10.2653,0;-3.8929,-2.2676,0;2.6186,11.0179,0;-1.2926,-2.2563,0;1.3186,8.7659,0;-3.9005,-.7631,0;3.9222,10.2667,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0388,.7497,0;
Duplicates	CHEMBL104308_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104308_p0.sdf