CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199444_p7 (2542407)

Formula C₃₀H₃₀ClN₆O₄

MW 574.06

InChIKey UCQXAXWSRYGURJ-SQQLNYTDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 4.6888

PSA 133.61

MR 160.743

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.04879

PM7_Total_Energy_ev -6647.07225

PM7_Electronic_Energy_ev -62557.54318

PM7_Dipole_Debye 14.28221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 550.06

PM7_COSMO_Volue_cubic_ang 657.43

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 8.030653593153204

OPENEYE_Name 4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]benzamide

SMILES c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C(=O)N)O

Canonical_SMILES Clc1cc(ccc1C[N@@H+]1CC[C@@](CC1)(O)Cn1cnc2c(c1=O)nn(c2c1ccc(cc1)C(=O)N)C)c1ccco1

InChI 1/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/p+1/fC30H30ClN6O4/h36H,32H2/q+1

InChI_3D 1S/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/p+1

AuxInfo 1/1/N:28,1,8,2,3,5,6,4,7,23,24,25,26,10,9,29,30,20,11,13,12,14,16,18,15,19,17,22,21,27,41,36,32,31,33,35,34,38,37,40,39/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;s13;;;s23;s24;s23s24;;s14;s27;d19;s15d20;s17s28s31;s20s21s30;s25s26s29;s22;d21;d22;s10s18;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s36;s36;s40;s35;/rC:-10.5297,5.9412,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-7.2099,5.6079,0;3.4241,-3.9385,0;1.774,-4.4746,0;-6.341,5.1129,0;-9.8575,5.1988,0;-8.073,4.1027,0;-10.03,6.8073,0;2.1348,-2.7774,0;-8.0759,5.1079,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;-8.9427,5.6066,0;.868,-.5079,0;-.868,-1.5137,0;;3.0649,-5.6405,0;-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;-5.4691,3.6128,0;-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;4.043,-5.8484,0;0,1,0;2.3957,-6.3836,0;-9.0502,6.6054,0;-3.8441,-.7872,0;-7.2012,2.5975,0;-11.0269,5.8882,0;3.4476,-2.6105,0;.9745,-3.4139,0;-7.2113,6.1079,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-5.909,5.3648,0;-9.9607,4.7096,0;-8.5061,3.8527,0;-10.2348,7.2634,0;-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;-5.2216,4.0472,0;-5.7166,3.1783,0;-1.4867,.4233,0;-1.9842,-.4442,0;4.3776,-5.4769,0;4.1975,-6.324,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;

Duplicates CHEMBL5199444_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.sdf

Formula	C₃₀H₃₀ClN₆O₄
MW	574.06
InChIKey	UCQXAXWSRYGURJ-SQQLNYTDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	4.6888
PSA	133.61
MR	160.743
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.04879
PM7_Total_Energy_ev	-6647.07225
PM7_Electronic_Energy_ev	-62557.54318
PM7_Dipole_Debye	14.28221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	550.06
PM7_COSMO_Volue_cubic_ang	657.43
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	8.030653593153204
OPENEYE_Name	4-[6-[[1-[[2-chloro-4-(2-furyl)phenyl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]methyl]-2-methyl-7-oxo-pyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C(=O)N)O
Canonical_SMILES	Clc1cc(ccc1C[N@@H+]1CC[C@@](CC1)(O)Cn1cnc2c(c1=O)nn(c2c1ccc(cc1)C(=O)N)C)c1ccco1
InChI	1/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/p+1/fC30H30ClN6O4/h36H,32H2/q+1
InChI_3D	1S/C30H29ClN6O4/c1-35-27(19-4-6-20(7-5-19)28(32)38)25-26(34-35)29(39)37(18-33-25)17-30(40)10-12-36(13-11-30)16-22-9-8-21(15-23(22)31)24-3-2-14-41-24/h2-9,14-15,18,40H,10-13,16-17H2,1H3,(H2,32,38)/p+1
AuxInfo	1/1/N:28,1,8,2,3,5,6,4,7,23,24,25,26,10,9,29,30,20,11,13,12,14,16,18,15,19,17,22,21,27,41,36,32,31,33,35,34,38,37,40,39/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;s13;;;s23;s24;s23s24;;s14;s27;d19;s15d20;s17s28s31;s20s21s30;s25s26s29;s22;d21;d22;s10s18;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s36;s36;s40;s35;/rC:-10.5297,5.9412,0;3.1135,-2.9825,0;1.4634,-3.5186,0;-7.2099,5.6079,0;3.4241,-3.9385,0;1.774,-4.4746,0;-6.341,5.1129,0;-9.8575,5.1988,0;-8.073,4.1027,0;-10.03,6.8073,0;2.1348,-2.7774,0;-8.0759,5.1079,0;2.7559,-4.6894,0;-6.338,4.1077,0;.868,-1.515,0;-7.2041,3.5975,0;1.8258,-1.8263,0;-8.9427,5.6066,0;.868,-.5079,0;-.868,-1.5137,0;;3.0649,-5.6405,0;-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;-5.4691,3.6128,0;-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;4.043,-5.8484,0;0,1,0;2.3957,-6.3836,0;-9.0502,6.6054,0;-3.8441,-.7872,0;-7.2012,2.5975,0;-11.0269,5.8882,0;3.4476,-2.6105,0;.9745,-3.4139,0;-7.2113,6.1079,0;3.9135,-4.0411,0;1.4383,-4.8451,0;-5.909,5.3648,0;-9.9607,4.7096,0;-8.5061,3.8527,0;-10.2348,7.2634,0;-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;-5.2216,4.0472,0;-5.7166,3.1783,0;-1.4867,.4233,0;-1.9842,-.4442,0;4.3776,-5.4769,0;4.1975,-6.324,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;
Duplicates	CHEMBL5199444_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199444_p7.sdf