CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190299_p7 (2532497)

Formula C₂₂H₃₉ClN₅O

MW 425.04

InChIKey WEKWOFNMADUEEG-CYGLMMCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.8602

PSA 74.73

MR 131.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.1149

PM7_Total_Energy_ev -4716.47154

PM7_Electronic_Energy_ev -38987.27523

PM7_Dipole_Debye 33.6937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.977

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 509.95

PM7_COSMO_Volue_cubic_ang 549.11

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.977

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -8.0095

PM7_Electronigativity_ev 8.0095

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 8.084699464398236

OPENEYE_Name ~{N}-(4-chloro-6-piperazin-4-ium-1-yl-pyrimidin-2-yl)tetradecanamide

SMILES c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)N2CC[NH2+]CC2

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1nc(Cl)cc(n1)N1CC[NH2+]CC1

InChI 1/C22H38ClN5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(29)27-22-25-19(23)18-20(26-22)28-16-14-24-15-17-28/h18,24H,2-17H2,1H3,(H,25,26,27,29)/p+1/fC22H39ClN5O/h24,27H/q+1

InChI_3D 1S/C22H38ClN5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(29)27-22-25-19(23)18-20(26-22)28-16-14-24-15-17-28/h18,24H,2-17H2,1H3,(H,25,26,27,29)/p+1

AuxInfo 1/1/N:10,12,14,16,18,20,22,21,19,17,15,13,11,6,7,8,9,1,3,2,5,4,29,25,24,23,27,26,28/E:(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2d4;d3s4;s6s7;s2s8s9;s4s5;d5;s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;13.8822,8.97,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6023,1.5026,0;1.7406,3.0051,0;.8674,-1.4976,0;-.4327,-.2506,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;-3.1032,2.4135,0;3.0346,1.2513,0;-2.7827,2.9723,0;

Duplicates CHEMBL5190299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.sdf

Formula	C₂₂H₃₉ClN₅O
MW	425.04
InChIKey	WEKWOFNMADUEEG-CYGLMMCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.8602
PSA	74.73
MR	131.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.1149
PM7_Total_Energy_ev	-4716.47154
PM7_Electronic_Energy_ev	-38987.27523
PM7_Dipole_Debye	33.6937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.977
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	509.95
PM7_COSMO_Volue_cubic_ang	549.11
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.977
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-8.0095
PM7_Electronigativity_ev	8.0095
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	8.084699464398236
OPENEYE_Name	~{N}-(4-chloro-6-piperazin-4-ium-1-yl-pyrimidin-2-yl)tetradecanamide
SMILES	c1c(nc(nc1Cl)NC(=O)CCCCCCCCCCCCC)N2CC[NH2+]CC2
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1nc(Cl)cc(n1)N1CC[NH2+]CC1
InChI	1/C22H38ClN5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(29)27-22-25-19(23)18-20(26-22)28-16-14-24-15-17-28/h18,24H,2-17H2,1H3,(H,25,26,27,29)/p+1/fC22H39ClN5O/h24,27H/q+1
InChI_3D	1S/C22H38ClN5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(29)27-22-25-19(23)18-20(26-22)28-16-14-24-15-17-28/h18,24H,2-17H2,1H3,(H,25,26,27,29)/p+1
AuxInfo	1/1/N:10,12,14,16,18,20,22,21,19,17,15,13,11,6,7,8,9,1,3,2,5,4,29,25,24,23,27,26,28/E:(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2d4;d3s4;s6s7;s2s8s9;s4s5;d5;s3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;13.8822,8.97,0;3.4726,3.0001,0;13.0148,8.4725,0;4.3401,3.4976,0;12.1473,7.975,0;5.2076,3.9951,0;11.2798,7.4775,0;6.075,4.4926,0;10.4124,6.98,0;6.9425,4.9901,0;9.5449,6.4826,0;7.81,5.4876,0;8.6774,5.9851,0;.8674,1.5126,0;1.7348,0,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6023,1.5026,0;1.7406,3.0051,0;.8674,-1.4976,0;-.4327,-.2506,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;13.6335,9.4038,0;14.131,8.5363,0;14.316,9.2188,0;3.2239,3.4338,0;3.7214,2.5664,0;13.2635,8.0388,0;12.766,8.9063,0;4.0913,3.9313,0;4.5888,3.0638,0;12.396,7.5413,0;11.8985,8.4088,0;4.9588,4.4288,0;5.4563,3.5613,0;11.0311,7.9113,0;11.5286,7.0438,0;5.8263,4.9263,0;6.3238,4.0588,0;10.1636,7.4138,0;10.6611,6.5463,0;6.6937,5.4238,0;7.1912,4.5563,0;9.2961,6.9163,0;9.7936,6.0488,0;7.5612,5.9213,0;8.0587,5.0538,0;8.4287,6.4188,0;8.9262,5.5513,0;-3.1032,2.4135,0;3.0346,1.2513,0;-2.7827,2.9723,0;
Duplicates	CHEMBL5190299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190299_p7.sdf