CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190211_p7 (2532390)

Formula C₃₂H₃₇ClN₆O₃

MW 589.14

InChIKey VWOKZQKHJQQUNO-NGIRXMOANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 3.5341

PSA 94.96

MR 171.382

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.19703

PM7_Total_Energy_ev -6683.85132

PM7_Electronic_Energy_ev -65760.81751

PM7_Dipole_Debye 34.87833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.257

PM7_LUMO_Energy_ev -5.47

PM7_COSMO_Area_square_ang 585.04

PM7_COSMO_Volue_cubic_ang 705.39

PM7_Electron_Affinity_ev 5.47

PM7_Ionization_Energy_ev 12.257

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -8.8635

PM7_Electronigativity_ev 8.8635

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 11.575310483276853

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]phenyl]methyl-dimethyl-ammonium

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

Canonical_SMILES C[NH+](Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1)C

InChI 1/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3/p+2/fC32H37ClN6O3/h36,38H/q+2

InChI_3D 1S/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3/p+2

AuxInfo 1/1/N:28,29,27,1,8,5,6,2,3,4,7,22,23,24,25,10,9,31,30,32,20,13,11,12,14,16,18,15,19,17,21,26,42,34,33,38,35,37,36,39,41,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;;s14;s13;s26;d19;s15d20;s17s27s33;s20s21s32;s24s25s30;s28s29s31;d21;s10s18;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s37;s38;/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;;-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;4.3249,-6.2826,0;3.6828,-7.5426,0;-5.4691,3.6128,0;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;-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;4.1705,-5.807,0;4.4794,-6.7581,0;4.8005,-6.1281,0;4.1584,-7.3881,0;3.2073,-7.6971,0;3.8373,-8.0182,0;-5.2216,4.0472,0;-5.7166,3.1783,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;2.8983,-6.746,0;

Duplicates CHEMBL5190211_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.sdf

Formula	C₃₂H₃₇ClN₆O₃
MW	589.14
InChIKey	VWOKZQKHJQQUNO-NGIRXMOANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	3.5341
PSA	94.96
MR	171.382
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.19703
PM7_Total_Energy_ev	-6683.85132
PM7_Electronic_Energy_ev	-65760.81751
PM7_Dipole_Debye	34.87833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.257
PM7_LUMO_Energy_ev	-5.47
PM7_COSMO_Area_square_ang	585.04
PM7_COSMO_Volue_cubic_ang	705.39
PM7_Electron_Affinity_ev	5.47
PM7_Ionization_Energy_ev	12.257
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-8.8635
PM7_Electronigativity_ev	8.8635
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	11.575310483276853
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]phenyl]methyl-dimethyl-ammonium
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C[NH+](C)C)O
Canonical_SMILES	C[NH+](Cc1ccc(cc1)c1n(C)nc2c1ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1)C
InChI	1/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3/p+2/fC32H37ClN6O3/h36,38H/q+2
InChI_3D	1S/C32H35ClN6O3/c1-36(2)18-22-6-8-23(9-7-22)30-28-29(35-37(30)3)31(40)39(21-34-28)20-32(41)12-14-38(15-13-32)19-25-11-10-24(17-26(25)33)27-5-4-16-42-27/h4-11,16-17,21,41H,12-15,18-20H2,1-3H3/p+2
AuxInfo	1/1/N:28,29,27,1,8,5,6,2,3,4,7,22,23,24,25,10,9,31,30,32,20,13,11,12,14,16,18,15,19,17,21,26,42,34,33,38,35,37,36,39,41,40/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;;s22;s23;s22s23;;;;s14;s13;s26;d19;s15d20;s17s27s33;s20s21s32;s24s25s30;s28s29s31;d21;s10s18;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s37;s38;/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;;-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;4.3249,-6.2826,0;3.6828,-7.5426,0;-5.4691,3.6128,0;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;-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;4.1705,-5.807,0;4.4794,-6.7581,0;4.8005,-6.1281,0;4.1584,-7.3881,0;3.2073,-7.6971,0;3.8373,-8.0182,0;-5.2216,4.0472,0;-5.7166,3.1783,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;2.8983,-6.746,0;
Duplicates	CHEMBL5190211_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190211_p7.sdf