CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191578_m2_p7 (2533917)

Formula C₃₃H₃₇ClN₆O₃

MW 601.15

InChIKey OYQNAIPMUCBEJN-PSRSGEOPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 4.1154

PSA 107.13

MR 173.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.43346

PM7_Total_Energy_ev -6805.81863

PM7_Electronic_Energy_ev -66967.71549

PM7_Dipole_Debye 32.1194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.255

PM7_LUMO_Energy_ev -5.415

PM7_COSMO_Area_square_ang 602.42

PM7_COSMO_Volue_cubic_ang 719.4

PM7_Electron_Affinity_ev 5.415

PM7_Ionization_Energy_ev 12.255

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -8.835

PM7_Electronigativity_ev 8.835

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 11.411875

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-cyclopropyl-ammonium

SMILES c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C[NH2+]C7CC7)O

Canonical_SMILES Cn1nc2c(c1c1ccc(cc1)C[NH2+]C1CC1)ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1

InChI 1/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3/p+2/fC33H37ClN6O3/h35,39H/q+2

InChI_3D 1S/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3/p+2

AuxInfo 1/1/N:30,1,8,5,6,2,3,4,7,22,23,24,25,26,27,10,9,32,31,33,20,13,11,12,14,28,16,18,15,19,17,21,29,43,39,35,34,36,38,37,40,42,41/E:(4,5)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;s22;;;s24;s25;s22s23;s24s25;;s14;s13;s29;d19;s15d20;s17s30s34;s20s21s33;s26s27s31;s28s32;d21;s10s18;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s42;s38;s39;/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;;3.0303,-8.7269,0;3.8781,-9.2571,0;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;3.9146,-8.2559,0;-3.2536,.8602,0;3.4178,-1.0114,0;-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;2.6957,-9.0984,0;2.7223,-8.333,0;4.3671,-9.3617,0;3.6904,-9.7206,0;-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;4.4098,-8.1867,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-5.2216,4.0472,0;-5.7166,3.1783,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;2.8983,-6.746,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;3.8494,-6.4371,0;

Duplicates CHEMBL5191578_m2_p7;CHEMBL5222141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.sdf

Formula	C₃₃H₃₇ClN₆O₃
MW	601.15
InChIKey	OYQNAIPMUCBEJN-PSRSGEOPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	4.1154
PSA	107.13
MR	173.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.43346
PM7_Total_Energy_ev	-6805.81863
PM7_Electronic_Energy_ev	-66967.71549
PM7_Dipole_Debye	32.1194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.255
PM7_LUMO_Energy_ev	-5.415
PM7_COSMO_Area_square_ang	602.42
PM7_COSMO_Volue_cubic_ang	719.4
PM7_Electron_Affinity_ev	5.415
PM7_Ionization_Energy_ev	12.255
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-8.835
PM7_Electronigativity_ev	8.835
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	11.411875
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-cyclopropyl-ammonium
SMILES	c1cc(oc1)c2ccc(c(c2)Cl)C[NH+]3CCC(CC3)(Cn4cnc5c(n(nc5c4=O)C)c6ccc(cc6)C[NH2+]C7CC7)O
Canonical_SMILES	Cn1nc2c(c1c1ccc(cc1)C[NH2+]C1CC1)ncn(c2=O)C[C@]1(O)CC[N@H+](CC1)Cc1ccc(cc1Cl)c1ccco1
InChI	1/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3/p+2/fC33H37ClN6O3/h35,39H/q+2
InChI_3D	1S/C33H35ClN6O3/c1-38-31(23-6-4-22(5-7-23)18-35-26-10-11-26)29-30(37-38)32(41)40(21-36-29)20-33(42)12-14-39(15-13-33)19-25-9-8-24(17-27(25)34)28-3-2-16-43-28/h2-9,16-17,21,26,35,42H,10-15,18-20H2,1H3/p+2
AuxInfo	1/1/N:30,1,8,5,6,2,3,4,7,22,23,24,25,26,27,10,9,32,31,33,20,13,11,12,14,28,16,18,15,19,17,21,29,43,39,35,34,36,38,37,40,42,41/E:(4,5)(6,7)(10,11)(12,13)(14,15)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;s1;;d1;s2d3;s4d9;s5d6;s7;;s9d14;s11d15;d8s12;s15;;s19;;s22;;;s24;s25;s22s23;s24s25;;s14;s13;s29;d19;s15d20;s17s30s34;s20s21s33;s26s27s31;s28s32;d21;s10s18;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s32;s32;s33;s33;s39;s42;s38;s39;/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;;3.0303,-8.7269,0;3.8781,-9.2571,0;-4.2396,1.0271,0;-2.6115,1.6269,0;-4.587,1.9704,0;-2.959,2.5701,0;3.9146,-8.2559,0;-3.2536,.8602,0;3.4178,-1.0114,0;-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;2.6957,-9.0984,0;2.7223,-8.333,0;4.3671,-9.3617,0;3.6904,-9.7206,0;-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;4.4098,-8.1867,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;-5.2216,4.0472,0;-5.7166,3.1783,0;3.5404,-5.486,0;2.5894,-5.795,0;-1.4867,.4233,0;-1.9842,-.4442,0;2.8983,-6.746,0;-3.5209,-1.1686,0;-3.7784,3.2168,0;3.8494,-6.4371,0;
Duplicates	CHEMBL5191578_m2_p7;CHEMBL5222141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191578_m2_p7.sdf