CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186643 (2528505)

Formula C₂₆H₂₈ClN₃O₂

MW 449.98

InChIKey PMZQBRKFAMMAGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.344

PSA 47.36

MR 134.344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.77758

PM7_Total_Energy_ev -4986.59434

PM7_Electronic_Energy_ev -43933.85826

PM7_Dipole_Debye 1.56578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 462.37

PM7_COSMO_Volue_cubic_ang 547.84

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.7953320990806945

OPENEYE_Name 3-[4-[4-(2-allylphenoxy)-1-piperidyl]-3-chloro-phenyl]-2,6-dimethyl-pyrimidin-4-one

SMILES c1ccc(c(c1)CC=C)OC2CCN(CC2)c3ccc(cc3Cl)n4c(=O)cc(nc4C)C

Canonical_SMILES C=CCc1ccccc1OC1CCN(CC1)c1ccc(cc1Cl)n1c(C)nc(cc1=O)C

InChI 1/C26H28ClN3O2/c1-4-7-20-8-5-6-9-25(20)32-22-12-14-29(15-13-22)24-11-10-21(17-23(24)27)30-19(3)28-18(2)16-26(30)31/h4-6,8-11,16-17,22H,1,7,12-15H2,2-3H3

InChI_3D 1S/C26H28ClN3O2/c1-4-7-20-8-5-6-9-25(20)32-22-12-14-29(15-13-22)24-11-10-21(17-23(24)27)30-19(3)28-18(2)16-26(30)31/h4-6,8-11,16-17,22H,1,7,12-15H2,2-3H3

AuxInfo 1/0/N:17,24,25,18,1,2,26,3,6,4,5,19,20,21,22,13,7,14,16,8,9,23,12,10,11,15,32,27,29,28,30,31/E:(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;d13;s13;;;d17;;;s19;s20;s19s20;s14;s16;s8s18;s14d16;s9s15s16;s10s21s22;d15;s11s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:.9901,12.4472,0;.3425,11.6852,0;1.9749,12.273,0;1.7327,3.7639,0;1.7371,4.7639,0;.683,10.7395,0;-.0024,3.7665,0;2.3154,11.3273,0;.8674,3.2626,0;.8673,5.2678,0;1.6712,10.5557,0;-.0069,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.928,11.7448,0;4.2849,10.979,0;.0108,7.7845,0;1.7458,7.7768,0;.0064,6.7793,0;1.7414,6.7716,0;.8805,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;3.3001,11.1531,0;1.7348,0,0;.8674,1.5126,0;.8717,6.2677,0;-.8675,1.5026,0;2.01,9.6148,0;-.8722,5.2729,0;.8207,12.9176,0;-.1495,11.7745,0;2.297,12.6554,0;2.1654,3.5132,0;2.1708,5.0126,0;.3592,10.3585,0;-.435,3.5158,0;-.4327,-.2506,0;5.4204,11.6577,0;4.7572,12.2147,0;4.4556,10.5091,0;-.1572,8.2554,0;-.482,7.7003,0;2.2379,7.6883,0;1.918,8.2462,0;-.4854,6.8692,0;-.1685,6.3109,0;1.9122,6.3017,0;2.234,6.8572,0;.5612,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;3.2131,10.6608,0;3.3872,11.6455,0;

Duplicates CHEMBL5186643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.sdf

Formula	C₂₆H₂₈ClN₃O₂
MW	449.98
InChIKey	PMZQBRKFAMMAGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.344
PSA	47.36
MR	134.344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.77758
PM7_Total_Energy_ev	-4986.59434
PM7_Electronic_Energy_ev	-43933.85826
PM7_Dipole_Debye	1.56578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	462.37
PM7_COSMO_Volue_cubic_ang	547.84
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.7953320990806945
OPENEYE_Name	3-[4-[4-(2-allylphenoxy)-1-piperidyl]-3-chloro-phenyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1ccc(c(c1)CC=C)OC2CCN(CC2)c3ccc(cc3Cl)n4c(=O)cc(nc4C)C
Canonical_SMILES	C=CCc1ccccc1OC1CCN(CC1)c1ccc(cc1Cl)n1c(C)nc(cc1=O)C
InChI	1/C26H28ClN3O2/c1-4-7-20-8-5-6-9-25(20)32-22-12-14-29(15-13-22)24-11-10-21(17-23(24)27)30-19(3)28-18(2)16-26(30)31/h4-6,8-11,16-17,22H,1,7,12-15H2,2-3H3
InChI_3D	1S/C26H28ClN3O2/c1-4-7-20-8-5-6-9-25(20)32-22-12-14-29(15-13-22)24-11-10-21(17-23(24)27)30-19(3)28-18(2)16-26(30)31/h4-6,8-11,16-17,22H,1,7,12-15H2,2-3H3
AuxInfo	1/0/N:17,24,25,18,1,2,26,3,6,4,5,19,20,21,22,13,7,14,16,8,9,23,12,10,11,15,32,27,29,28,30,31/E:(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4d7;s5;d6s8;s7d10;;d13;s13;;;d17;;;s19;s20;s19s20;s14;s16;s8s18;s14d16;s9s15s16;s10s21s22;d15;s11s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:.9901,12.4472,0;.3425,11.6852,0;1.9749,12.273,0;1.7327,3.7639,0;1.7371,4.7639,0;.683,10.7395,0;-.0024,3.7665,0;2.3154,11.3273,0;.8674,3.2626,0;.8673,5.2678,0;1.6712,10.5557,0;-.0069,4.7716,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.928,11.7448,0;4.2849,10.979,0;.0108,7.7845,0;1.7458,7.7768,0;.0064,6.7793,0;1.7414,6.7716,0;.8805,8.2781,0;.8674,-1.4976,0;2.6023,1.5026,0;3.3001,11.1531,0;1.7348,0,0;.8674,1.5126,0;.8717,6.2677,0;-.8675,1.5026,0;2.01,9.6148,0;-.8722,5.2729,0;.8207,12.9176,0;-.1495,11.7745,0;2.297,12.6554,0;2.1654,3.5132,0;2.1708,5.0126,0;.3592,10.3585,0;-.435,3.5158,0;-.4327,-.2506,0;5.4204,11.6577,0;4.7572,12.2147,0;4.4556,10.5091,0;-.1572,8.2554,0;-.482,7.7003,0;2.2379,7.6883,0;1.918,8.2462,0;-.4854,6.8692,0;-.1685,6.3109,0;1.9122,6.3017,0;2.234,6.8572,0;.5612,8.6629,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;3.2131,10.6608,0;3.3872,11.6455,0;
Duplicates	CHEMBL5186643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186643.sdf