CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194859_p0 (2537506)

Formula C₂₉H₂₇Cl₂N₅O₃

MW 564.47

InChIKey KKCOCXIMEGOSOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.3288

PSA 89.32

MR 156.696

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.83504

PM7_Total_Energy_ev -6274.74066

PM7_Electronic_Energy_ev -57743.19782

PM7_Dipole_Debye 3.36018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 535.22

PM7_COSMO_Volue_cubic_ang 639.7

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.8418920235878335

OPENEYE_Name 6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-(4-chlorophenyl)-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one

SMILES c1cc(oc1)c2ccc(c(c2)Cl)CN3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)Cl)O

Canonical_SMILES Clc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccco1

InChI 1/C29H27Cl2N5O3/c1-34-27(19-6-8-22(30)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)31)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3

InChI_3D 1S/C29H27Cl2N5O3/c1-34-27(19-6-8-22(30)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)31)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3

AuxInfo 1/0/N:27,1,8,2,5,3,4,6,7,22,23,24,25,10,9,28,29,20,11,12,13,15,16,18,14,19,17,21,26,38,39,31,30,32,34,33,35,37,36/E:(6,7)(8,9)(10,11)(12,13)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s3d4;s2d9;s5;;s6d7;s9d13;s11d14;d8s12;s14;;s19;;;s22;s23;s22s23;;s13;s26;d19;s14d20;s17s27s30;s20s21s29;s24s25s28;d21;s10s18;s26;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s37;/rC:-6.6642,8.7263,0;-4.34,6.3324,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-3.9944,5.394,0;3.4241,-3.9385,0;1.774,-4.4746,0;-6.6284,7.7254,0;-5.9699,5.7374,0;-5.724,9.0666,0;2.1348,-2.7774,0;-5.3245,6.508,0;-4.6398,4.6234,0;.868,-1.515,0;2.7559,-4.6894,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-4.2941,3.685,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;0,1,0;-5.1047,8.281,0;-3.8441,-.7872,0;3.0649,-5.6405,0;-6.2729,4.0245,0;-7.0786,9.006,0;-4.019,6.7157,0;3.4476,-2.6105,0;.9745,-3.4139,0;-3.5018,5.3083,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-7.0225,7.4177,0;-6.4622,5.8252,0;-5.5868,9.5474,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5194859_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.sdf

Formula	C₂₉H₂₇Cl₂N₅O₃
MW	564.47
InChIKey	KKCOCXIMEGOSOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.3288
PSA	89.32
MR	156.696
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.83504
PM7_Total_Energy_ev	-6274.74066
PM7_Electronic_Energy_ev	-57743.19782
PM7_Dipole_Debye	3.36018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	535.22
PM7_COSMO_Volue_cubic_ang	639.7
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.8418920235878335
OPENEYE_Name	6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-(4-chlorophenyl)-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)CN3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)Cl)O
Canonical_SMILES	Clc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccco1
InChI	1/C29H27Cl2N5O3/c1-34-27(19-6-8-22(30)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)31)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3
InChI_3D	1S/C29H27Cl2N5O3/c1-34-27(19-6-8-22(30)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)31)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3
AuxInfo	1/0/N:27,1,8,2,5,3,4,6,7,22,23,24,25,10,9,28,29,20,11,12,13,15,16,18,14,19,17,21,26,38,39,31,30,32,34,33,35,37,36/E:(6,7)(8,9)(10,11)(12,13)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s3d4;s2d9;s5;;s6d7;s9d13;s11d14;d8s12;s14;;s19;;;s22;s23;s22s23;;s13;s26;d19;s14d20;s17s27s30;s20s21s29;s24s25s28;d21;s10s18;s26;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s37;/rC:-6.6642,8.7263,0;-4.34,6.3324,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-3.9944,5.394,0;3.4241,-3.9385,0;1.774,-4.4746,0;-6.6284,7.7254,0;-5.9699,5.7374,0;-5.724,9.0666,0;2.1348,-2.7774,0;-5.3245,6.508,0;-4.6398,4.6234,0;.868,-1.515,0;2.7559,-4.6894,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.868,-.5079,0;-.868,-1.5137,0;;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;-3.2536,.8602,0;3.4178,-1.0114,0;-4.2941,3.685,0;-1.7355,-.0104,0;1.8258,-.1969,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;-3.9485,2.7466,0;0,1,0;-5.1047,8.281,0;-3.8441,-.7872,0;3.0649,-5.6405,0;-6.2729,4.0245,0;-7.0786,9.006,0;-4.019,6.7157,0;3.4476,-2.6105,0;.9745,-3.4139,0;-3.5018,5.3083,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-7.0225,7.4177,0;-6.4622,5.8252,0;-5.5868,9.5474,0;-1.3007,-1.7643,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5194859_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194859_p0.sdf