CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199444_p0 (2542406)

Formula C₃₀H₂₉ClN₆O₄

MW 573.05

InChIKey UCQXAXWSRYGURJ-CUCLJGHLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 4.4746

PSA 132.41

MR 159.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.24255

PM7_Total_Energy_ev -6639.50141

PM7_Electronic_Energy_ev -61871.40054

PM7_Dipole_Debye 4.4378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 551.09

PM7_COSMO_Volue_cubic_ang 657.28

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.9599167927859757

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

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

Canonical_SMILES Clc1cc(ccc1CN1CCC(CC1)(O)Cn1cnc2c(c1=O)nn(c2c1ccc(cc1)C(=O)N)C)c1ccco1

InChI 1/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/f/h32H2

InChI_3D 1S/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)

AuxInfo 1/1/N:28,1,8,2,3,5,6,4,7,23,24,25,26,10,9,29,30,20,11,13,12,14,16,18,15,19,17,22,21,27,41,36,32,31,33,35,34,38,37,40,39/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;s13;;;s23;s24;s23s24;;s14;s27;d19;s15d20;s17s28s31;s20s21s30;s25s26s29;s22;d21;d22;s10s18;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s36;s36;s40;/rC:-6.6642,8.7263,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-4.34,6.3324,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.9944,5.394,0;-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;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.868,-.5079,0;-.868,-1.5137,0;;3.0649,-5.6405,0;-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;4.043,-5.8484,0;0,1,0;2.3957,-6.3836,0;-5.1047,8.281,0;-3.8441,-.7872,0;-6.2729,4.0245,0;-7.0786,9.006,0;3.4476,-2.6105,0;.9745,-3.4139,0;-4.019,6.7157,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-3.5018,5.3083,0;-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;4.3776,-5.4769,0;4.1975,-6.324,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5199444_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.sdf

Formula	C₃₀H₂₉ClN₆O₄
MW	573.05
InChIKey	UCQXAXWSRYGURJ-CUCLJGHLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	4.4746
PSA	132.41
MR	159.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.24255
PM7_Total_Energy_ev	-6639.50141
PM7_Electronic_Energy_ev	-61871.40054
PM7_Dipole_Debye	4.4378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	551.09
PM7_COSMO_Volue_cubic_ang	657.28
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.9599167927859757
OPENEYE_Name	4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)CN3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C(=O)N)O
Canonical_SMILES	Clc1cc(ccc1CN1CCC(CC1)(O)Cn1cnc2c(c1=O)nn(c2c1ccc(cc1)C(=O)N)C)c1ccco1
InChI	1/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/f/h32H2
InChI_3D	1S/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)
AuxInfo	1/1/N:28,1,8,2,3,5,6,4,7,23,24,25,26,10,9,29,30,20,11,13,12,14,16,18,15,19,17,22,21,27,41,36,32,31,33,35,34,38,37,40,39/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;s13;;;s23;s24;s23s24;;s14;s27;d19;s15d20;s17s28s31;s20s21s30;s25s26s29;s22;d21;d22;s10s18;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s36;s36;s40;/rC:-6.6642,8.7263,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-4.34,6.3324,0;3.4241,-3.9385,0;1.774,-4.4746,0;-3.9944,5.394,0;-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;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;-5.666,7.4479,0;.868,-.5079,0;-.868,-1.5137,0;;3.0649,-5.6405,0;-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;4.043,-5.8484,0;0,1,0;2.3957,-6.3836,0;-5.1047,8.281,0;-3.8441,-.7872,0;-6.2729,4.0245,0;-7.0786,9.006,0;3.4476,-2.6105,0;.9745,-3.4139,0;-4.019,6.7157,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-3.5018,5.3083,0;-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;4.3776,-5.4769,0;4.1975,-6.324,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5199444_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p0.sdf