CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195547_m2_p0 (2538278)

Formula C₃₁H₃₂ClN₇O₂

MW 570.09

InChIKey YGXDPQPYEZSWCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 4.6364

PSA 115.09

MR 164.888

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.09571

PM7_Total_Energy_ev -6398.67187

PM7_Electronic_Energy_ev -61509.34506

PM7_Dipole_Debye 3.92612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 562.03

PM7_COSMO_Volue_cubic_ang 671.2

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.874093653250774

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

SMILES c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CCN(CC4)Cc5ccc(cc5Cl)c6ccncc6)O)nn2C)CN

Canonical_SMILES NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccncc1

InChI 1/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3

InChI_3D 1S/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3

AuxInfo 1/0/N:28,4,5,1,2,3,6,7,8,23,24,10,11,25,26,9,30,29,31,21,15,14,12,13,16,18,17,20,19,22,27,41,38,32,34,33,35,37,36,39,40/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s8;s1d2;s3d9;s7d8s13;s4d5;s6;;s9d16;s12d17;s17;;s20;;;s23;s24;s23s24;;s16;s15;s27;s10d11;d20;s17d21;s19s28s33;s21s22s31;s25s26s29;s30;d22;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s38;s40;/rC: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;-6.6513,7.6192,0;-5.0206,8.2117,0;-5.9699,5.7374,0;-6.9946,8.5639,0;-5.3639,9.1565,0;2.1348,-2.7774,0;-5.3245,6.508,0;-5.666,7.4479,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;.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;3.0649,-5.6405,0;-1.7355,-.0104,0;-6.3526,9.3374,0;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;-3.8441,-.7872,0;-6.2729,4.0245,0;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;-6.9723,7.2358,0;-4.5284,8.1239,0;-6.4622,5.8252,0;-7.4872,8.6496,0;-5.0412,9.5384,0;-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;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-3.5209,-1.1686,0;

Duplicates CHEMBL5195547_m2_p0;CHEMBL5222257_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.sdf

Formula	C₃₁H₃₂ClN₇O₂
MW	570.09
InChIKey	YGXDPQPYEZSWCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	4.6364
PSA	115.09
MR	164.888
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.09571
PM7_Total_Energy_ev	-6398.67187
PM7_Electronic_Energy_ev	-61509.34506
PM7_Dipole_Debye	3.92612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	562.03
PM7_COSMO_Volue_cubic_ang	671.2
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.874093653250774
OPENEYE_Name	3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(4-pyridyl)phenyl]methyl]-4-hydroxy-4-piperidyl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
SMILES	c1cc(ccc1c2c3c(c(=O)n(cn3)CC4(CCN(CC4)Cc5ccc(cc5Cl)c6ccncc6)O)nn2C)CN
Canonical_SMILES	NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1ccncc1
InChI	1/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3
InChI_3D	1S/C31H32ClN7O2/c1-37-29(23-4-2-21(17-33)3-5-23)27-28(36-37)30(40)39(20-35-27)19-31(41)10-14-38(15-11-31)18-25-7-6-24(16-26(25)32)22-8-12-34-13-9-22/h2-9,12-13,16,20,41H,10-11,14-15,17-19,33H2,1H3
AuxInfo	1/0/N:28,4,5,1,2,3,6,7,8,23,24,10,11,25,26,9,30,29,31,21,15,14,12,13,16,18,17,20,19,22,27,41,38,32,34,33,35,37,36,39,40/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s8;s1d2;s3d9;s7d8s13;s4d5;s6;;s9d16;s12d17;s17;;s20;;;s23;s24;s23s24;;s16;s15;s27;s10d11;d20;s17d21;s19s28s33;s21s22s31;s25s26s29;s30;d22;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s38;s38;s40;/rC: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;-6.6513,7.6192,0;-5.0206,8.2117,0;-5.9699,5.7374,0;-6.9946,8.5639,0;-5.3639,9.1565,0;2.1348,-2.7774,0;-5.3245,6.508,0;-5.666,7.4479,0;2.7559,-4.6894,0;-4.6398,4.6234,0;.868,-1.515,0;-5.6308,4.7911,0;1.8258,-1.8263,0;.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;3.0649,-5.6405,0;-1.7355,-.0104,0;-6.3526,9.3374,0;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;-3.8441,-.7872,0;-6.2729,4.0245,0;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;-6.9723,7.2358,0;-4.5284,8.1239,0;-6.4622,5.8252,0;-7.4872,8.6496,0;-5.0412,9.5384,0;-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;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;3.8629,-6.6955,0;3.0393,-6.9631,0;-3.5209,-1.1686,0;
Duplicates	CHEMBL5195547_m2_p0;CHEMBL5222257_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195547_m2_p0.sdf