CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190211_p0 (2532389)

Formula C₃₂H₃₅ClN₆O₃

MW 587.12

InChIKey VWOKZQKHJQQUNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.737

PSA 92.56

MR 169.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.43596

PM7_Total_Energy_ev -6670.30295

PM7_Electronic_Energy_ev -64778.80016

PM7_Dipole_Debye 6.15931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 582.9

PM7_COSMO_Volue_cubic_ang 700.99

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.756145607813861

OPENEYE_Name 6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-[4-[(dimethylamino)methyl]phenyl]-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)CN(C)C)O

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

InChI 1/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3

InChI_3D 1S/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3

AuxInfo 1/0/N:28,29,27,1,8,5,6,2,3,4,7,22,23,24,25,10,9,31,30,32,20,13,11,12,14,16,18,15,19,17,21,26,42,34,33,38,35,37,36,39,41,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;;s14;s13;s26;d19;s15d20;s17s27s33;s20s21s32;s24s25s30;s28s29s31;d21;s10s18;s26;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;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;/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;;-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;4.352,-6.7995,0;2.7047,-7.3347,0;-4.2941,3.685,0;3.0649,-5.6405,0;-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;3.3739,-6.5915,0;0,1,0;-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;4.456,-6.3104,0;4.248,-7.2886,0;4.8411,-6.9035,0;3.0763,-7.6692,0;2.3331,-7.0001,0;2.3701,-7.7062,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5190211_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.sdf

Formula	C₃₂H₃₅ClN₆O₃
MW	587.12
InChIKey	VWOKZQKHJQQUNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.737
PSA	92.56
MR	169.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.43596
PM7_Total_Energy_ev	-6670.30295
PM7_Electronic_Energy_ev	-64778.80016
PM7_Dipole_Debye	6.15931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	582.9
PM7_COSMO_Volue_cubic_ang	700.99
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.756145607813861
OPENEYE_Name	6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-[4-[(dimethylamino)methyl]phenyl]-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)CN(C)C)O
Canonical_SMILES	CN(Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccco1)C
InChI	1/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3
InChI_3D	1S/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3
AuxInfo	1/0/N:28,29,27,1,8,5,6,2,3,4,7,22,23,24,25,10,9,31,30,32,20,13,11,12,14,16,18,15,19,17,21,26,42,34,33,38,35,37,36,39,41,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;;s14;s13;s26;d19;s15d20;s17s27s33;s20s21s32;s24s25s30;s28s29s31;d21;s10s18;s26;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;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;/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;;-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;4.352,-6.7995,0;2.7047,-7.3347,0;-4.2941,3.685,0;3.0649,-5.6405,0;-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;3.3739,-6.5915,0;0,1,0;-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;4.456,-6.3104,0;4.248,-7.2886,0;4.8411,-6.9035,0;3.0763,-7.6692,0;2.3331,-7.0001,0;2.3701,-7.7062,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5190211_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p0.sdf