CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191578_m2_p0 (2533916)

Formula C₃₃H₃₅ClN₆O₃

MW 599.13

InChIKey OYQNAIPMUCBEJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 5.3183

PSA 101.35

MR 171.761

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.47551

PM7_Total_Energy_ev -6792.27974

PM7_Electronic_Energy_ev -65953.99725

PM7_Dipole_Debye 5.8569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 600.45

PM7_COSMO_Volue_cubic_ang 714.37

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.7684733051899677

OPENEYE_Name 6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-[4-[(cyclopropylamino)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)CNC7CC7)O

Canonical_SMILES Cn1nc2c(c1c1ccc(cc1)CNC1CC1)ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccco1

InChI 1/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3

InChI_3D 1S/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3

AuxInfo 1/0/N:30,1,8,5,6,2,3,4,7,22,23,24,25,26,27,10,9,32,31,33,20,13,11,12,14,28,16,18,15,19,17,21,29,43,39,35,34,36,38,37,40,42,41/E:(4,5)(6,7)(10,11)(12,13)(14,15)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;s22;;;s24;s25;s22s23;s24s25;;s14;s13;s29;d19;s15d20;s17s30s34;s20s21s33;s26s27s31;s28s32;d21;s10s18;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s42;/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;;3.3209,-8.1246,0;2.3307,-8.2641,0;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;2.7047,-7.3347,0;-3.2536,.8602,0;3.4178,-1.0114,0;-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;3.4754,-8.6002,0;3.7625,-7.8901,0;1.8415,-8.1607,0;2.3136,-8.7638,0;-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;2.2805,-7.07,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5191578_m2_p0;CHEMBL5222141_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.sdf

Formula	C₃₃H₃₅ClN₆O₃
MW	599.13
InChIKey	OYQNAIPMUCBEJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	5.3183
PSA	101.35
MR	171.761
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.47551
PM7_Total_Energy_ev	-6792.27974
PM7_Electronic_Energy_ev	-65953.99725
PM7_Dipole_Debye	5.8569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	600.45
PM7_COSMO_Volue_cubic_ang	714.37
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.7684733051899677
OPENEYE_Name	6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-3-[4-[(cyclopropylamino)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)CNC7CC7)O
Canonical_SMILES	Cn1nc2c(c1c1ccc(cc1)CNC1CC1)ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccco1
InChI	1/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3
InChI_3D	1S/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3
AuxInfo	1/0/N:30,1,8,5,6,2,3,4,7,22,23,24,25,26,27,10,9,32,31,33,20,13,11,12,14,28,16,18,15,19,17,21,29,43,39,35,34,36,38,37,40,42,41/E:(4,5)(6,7)(10,11)(12,13)(14,15)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;s22;;;s24;s25;s22s23;s24s25;;s14;s13;s29;d19;s15d20;s17s30s34;s20s21s33;s26s27s31;s28s32;d21;s10s18;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s42;/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;;3.3209,-8.1246,0;2.3307,-8.2641,0;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;2.7047,-7.3347,0;-3.2536,.8602,0;3.4178,-1.0114,0;-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;3.4754,-8.6002,0;3.7625,-7.8901,0;1.8415,-8.1607,0;2.3136,-8.7638,0;-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;2.2805,-7.07,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-3.825,3.8578,0;-4.7633,3.5122,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5191578_m2_p0;CHEMBL5222141_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p0.sdf