CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185705_m2_p0 (2527501)

Formula C₃₀H₃₁ClN₆O₂S

MW 575.13

InChIKey BTGXWIXWLMGPKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

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 4.47

logP 5.3029

PSA 130.44

MR 164.97

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.38433

PM7_Total_Energy_ev -6252.7931

PM7_Electronic_Energy_ev -59749.79931

PM7_Dipole_Debye 3.39706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 559.68

PM7_COSMO_Volue_cubic_ang 670.05

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.748089418777943

OPENEYE_Name 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(3-thienyl)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)c6ccsc6)O)nn2C)CN

Canonical_SMILES NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1cscc1

InChI 1/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3

InChI_3D 1S/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3

AuxInfo 1/0/N:27,4,5,1,2,3,6,7,22,23,24,25,9,8,29,28,10,30,20,14,11,12,15,13,17,16,19,18,21,26,40,36,32,31,33,35,34,37,38,39/E:(2,3)(4,5)(9,10)(11,12)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s3d8;s7d10s12;s4d5;s6;;s8d15;s11d16;s16;;s19;;;s22;s23;s22s23;;s15;s14;s26;d19;s16d20;s18s27s31;s20s21s30;s24s25s28;s29;d21;s26;s9s10;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s38;/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;-6.6289,7.7233,0;-5.9699,5.7374,0;-6.6619,8.7226,0;-5.1045,8.2772,0;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;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;-5.7233,9.0687,0;-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;-7.0231,7.4157,0;-6.4622,5.8252,0;-7.0767,9.0018,0;-4.6048,8.2943,0;-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 CHEMBL5185705_m2_p0;CHEMBL5221827_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.sdf

Formula	C₃₀H₃₁ClN₆O₂S
MW	575.13
InChIKey	BTGXWIXWLMGPKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
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	4.47
logP	5.3029
PSA	130.44
MR	164.97
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.38433
PM7_Total_Energy_ev	-6252.7931
PM7_Electronic_Energy_ev	-59749.79931
PM7_Dipole_Debye	3.39706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	559.68
PM7_COSMO_Volue_cubic_ang	670.05
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.748089418777943
OPENEYE_Name	3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(3-thienyl)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)c6ccsc6)O)nn2C)CN
Canonical_SMILES	NCc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)CC1(O)CCN(CC1)Cc1ccc(cc1Cl)c1cscc1
InChI	1/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3
InChI_3D	1S/C30H31ClN6O2S/c1-35-28(21-4-2-20(15-32)3-5-21)26-27(34-35)29(38)37(19-33-26)18-30(39)9-11-36(12-10-30)16-23-7-6-22(14-25(23)31)24-8-13-40-17-24/h2-8,13-14,17,19,39H,9-12,15-16,18,32H2,1H3
AuxInfo	1/0/N:27,4,5,1,2,3,6,7,22,23,24,25,9,8,29,28,10,30,20,14,11,12,15,13,17,16,19,18,21,26,40,36,32,31,33,35,34,37,38,39/E:(2,3)(4,5)(9,10)(11,12)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s3d8;s7d10s12;s4d5;s6;;s8d15;s11d16;s16;;s19;;;s22;s23;s22s23;;s15;s14;s26;d19;s16d20;s18s27s31;s20s21s30;s24s25s28;s29;d21;s26;s9s10;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s36;s38;/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;-6.6289,7.7233,0;-5.9699,5.7374,0;-6.6619,8.7226,0;-5.1045,8.2772,0;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;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;-5.7233,9.0687,0;-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;-7.0231,7.4157,0;-6.4622,5.8252,0;-7.0767,9.0018,0;-4.6048,8.2943,0;-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	CHEMBL5185705_m2_p0;CHEMBL5221827_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185705_m2_p0.sdf