CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190847_m2_p0 (2533104)

Formula C₃₁H₃₅ClN₆O₂

MW 559.11

InChIKey LZNMYOLNAADOCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.85

logP 5.1417

PSA 102.2

MR 164.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.51884

PM7_Total_Energy_ev -6253.28108

PM7_Electronic_Energy_ev -60657.08295

PM7_Dipole_Debye 3.70497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 559.45

PM7_COSMO_Volue_cubic_ang 665.25

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.628269619716604

OPENEYE_Name 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)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)C6=CCCC6)O)nn2C)CN

Canonical_SMILES NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CCN(CC1)Cc1ccc(cc1Cl)C1=CCCC1

InChI 1/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3

InChI_3D 1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3

AuxInfo 1/0/N:28,20,22,16,21,4,5,1,2,3,6,23,24,25,26,7,30,29,31,17,10,18,8,9,11,13,12,15,14,19,27,40,37,33,32,34,36,35,38,39/E:(6,7)(8,9)(12,13)(14,15)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;s7d11;s8d12;s12;;;s9d16;s15;s16;s18;s20s21;;;s23;s24;s23s24;;s11;s10;s27;d15;s12d17;s14s28s32;s17s19s31;s25s26s29;s30;d19;s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s37;s39;/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;-5.9699,5.7374,0;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;.868,-.5079,0;-5.1067,8.2785,0;-.868,-1.5137,0;-5.666,7.4479,0;;-5.7222,9.0687,0;-6.6268,7.7253,0;-6.666,8.7248,0;-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;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;-6.4622,5.8252,0;-4.607,8.2958,0;-1.3007,-1.7643,0;-5.9413,9.5182,0;-5.298,9.3333,0;-6.7136,7.2329,0;-7.1257,7.7591,0;-7.1609,8.6537,0;-6.7877,9.2097,0;-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 CHEMBL5190847_m2_p0;CHEMBL5221915_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.sdf

Formula	C₃₁H₃₅ClN₆O₂
MW	559.11
InChIKey	LZNMYOLNAADOCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.85
logP	5.1417
PSA	102.2
MR	164.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.51884
PM7_Total_Energy_ev	-6253.28108
PM7_Electronic_Energy_ev	-60657.08295
PM7_Dipole_Debye	3.70497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	559.45
PM7_COSMO_Volue_cubic_ang	665.25
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.628269619716604
OPENEYE_Name	3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(cyclopenten-1-yl)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)C6=CCCC6)O)nn2C)CN
Canonical_SMILES	NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CCN(CC1)Cc1ccc(cc1Cl)C1=CCCC1
InChI	1/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3
InChI_3D	1S/C31H35ClN6O2/c1-36-29(23-8-6-21(17-33)7-9-23)27-28(35-36)30(39)38(20-34-27)19-31(40)12-14-37(15-13-31)18-25-11-10-24(16-26(25)32)22-4-2-3-5-22/h4,6-11,16,20,40H,2-3,5,12-15,17-19,33H2,1H3
AuxInfo	1/0/N:28,20,22,16,21,4,5,1,2,3,6,23,24,25,26,7,30,29,31,17,10,18,8,9,11,13,12,15,14,19,27,40,37,33,32,34,36,35,38,39/E:(6,7)(8,9)(12,13)(14,15)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;;s7d11;s8d12;s12;;;s9d16;s15;s16;s18;s20s21;;;s23;s24;s23s24;;s11;s10;s27;d15;s12d17;s14s28s32;s17s19s31;s25s26s29;s30;d19;s27;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s37;s39;/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;-5.9699,5.7374,0;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;.868,-.5079,0;-5.1067,8.2785,0;-.868,-1.5137,0;-5.666,7.4479,0;;-5.7222,9.0687,0;-6.6268,7.7253,0;-6.666,8.7248,0;-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;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;-6.4622,5.8252,0;-4.607,8.2958,0;-1.3007,-1.7643,0;-5.9413,9.5182,0;-5.298,9.3333,0;-6.7136,7.2329,0;-7.1257,7.7591,0;-7.1609,8.6537,0;-6.7877,9.2097,0;-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	CHEMBL5190847_m2_p0;CHEMBL5221915_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190847_m2_p0.sdf