CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195577_p7 (2538311)

Formula C₂₉H₃₅Cl₂N₆O₃

MW 586.54

InChIKey RHMYVCZSMOIFAS-SGTVVCANNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 5.8355

PSA 97.32

MR 169.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.04631

PM7_Total_Energy_ev -6561.55809

PM7_Electronic_Energy_ev -66351.8363

PM7_Dipole_Debye 38.73739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -4.295

PM7_COSMO_Area_square_ang 549.68

PM7_COSMO_Volue_cubic_ang 699.69

PM7_Electron_Affinity_ev 4.295

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 4.092

PM7_Global_Hardness_ev 2.046

PM7_Global_Softness_ev 0.4887585532746823

PM7_Chemical_Potential_ev -6.341

PM7_Electronigativity_ev 6.341

PM7_Back_Donation_Energy_ev -0.5115

PM7_Electrophilicity_ev 9.826070625610948

OPENEYE_Name 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]pyrimidin-5-yl]oxy-4-pyridyl]methyl]piperidin-1-ium-4-yl]acetate

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCC[NH+](CC4)C)C[NH+]5CCC(CC5)CC(=O)[O-]

Canonical_SMILES OC(=O)C[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CCC[N@@H+](CC2)C)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/p+1/fC29H35Cl2N6O3/h35-36H/q+1

InChI_3D 1S/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/p+2

AuxInfo 1/1/N:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,36,37,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s17;s18;s19;;s24;s18s19;;s9;s16s26;s6d15;d7s15;d13s14;s15s20s24;s21s25s27;s22s23s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:6.0771,-1.9623,0;7.5131,-2.9362,0;6.3876,-4.5942,0;4.8274,-5.353,0;7.6387,-1.2058,0;1.9473,-3.4135,0;3.5065,-2.6523,0;6.5106,-2.8635,0;5.8251,-5.421,0;2.95,-3.4832,0;6.6361,-1.133,0;8.0823,-2.1077,0;5.948,-3.6902,0;4.3877,-4.4491,0;2.0676,-1.6829,0;10.0751,-11.1797,0;;8.7626,-7.7154,0;8.0583,-9.301,0;.6314,-.7843,0;.2149,.9798,0;7.844,-7.3073,0;7.1397,-8.8929,0;2.2562,.0066,0;2.0276,.9866,0;8.8651,-8.7102,0;2.2017,2.7903,0;6.2625,-6.3203,0;9.6351,-10.2817,0;1.5012,-2.513,0;3.0703,-1.7525,0;4.9458,-3.6131,0;1.6314,-.783,0;1.1181,1.4161,0;7.0278,-7.894,0;11.0728,-11.2476,0;9.5175,-12.0097,0;3.39,-4.3811,0;6.1988,-.2337,0;9.0796,-2.1801,0;5.5784,-1.9261,0;7.7298,-3.3868,0;6.8863,-4.6304,0;4.5479,-5.7676,0;7.9181,-.7912,0;1.6691,-3.8289,0;4.0053,-2.687,0;-.3094,-.3927,0;-.452,.2137,0;9.2614,-7.7508,0;8.8837,-7.2303,0;7.7795,-9.716,0;8.4189,-9.6473,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;8.1241,-6.8931,0;7.4854,-6.9589,0;6.6407,-8.8605,0;7.0201,-9.3784,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;9.3458,-8.5724,0;2.5943,2.4807,0;1.8091,3.0999,0;2.5113,3.1829,0;5.8128,-6.539,0;6.7121,-6.1016,0;10.0841,-10.0617,0;9.1861,-10.5017,0;.8051,1.806,0;6.5476,-8.0332,0;

Duplicates CHEMBL5195577_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.sdf

Formula	C₂₉H₃₅Cl₂N₆O₃
MW	586.54
InChIKey	RHMYVCZSMOIFAS-SGTVVCANNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	5.8355
PSA	97.32
MR	169.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.04631
PM7_Total_Energy_ev	-6561.55809
PM7_Electronic_Energy_ev	-66351.8363
PM7_Dipole_Debye	38.73739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-4.295
PM7_COSMO_Area_square_ang	549.68
PM7_COSMO_Volue_cubic_ang	699.69
PM7_Electron_Affinity_ev	4.295
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	4.092
PM7_Global_Hardness_ev	2.046
PM7_Global_Softness_ev	0.4887585532746823
PM7_Chemical_Potential_ev	-6.341
PM7_Electronigativity_ev	6.341
PM7_Back_Donation_Energy_ev	-0.5115
PM7_Electrophilicity_ev	9.826070625610948
OPENEYE_Name	2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]pyrimidin-5-yl]oxy-4-pyridyl]methyl]piperidin-1-ium-4-yl]acetate
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCC[NH+](CC4)C)C[NH+]5CCC(CC5)CC(=O)[O-]
Canonical_SMILES	OC(=O)C[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CCC[N@@H+](CC2)C)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/p+1/fC29H35Cl2N6O3/h35-36H/q+1
InChI_3D	1S/C29H34Cl2N6O3/c1-35-5-2-6-37(10-9-35)29-32-17-25(18-33-29)40-27-12-21(19-36-7-3-20(4-8-36)13-28(38)39)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,2-10,13,19H2,1H3,(H,38,39)/p+2
AuxInfo	1/1/N:27,17,18,19,21,20,22,23,25,24,3,4,29,1,2,5,6,7,28,26,9,8,11,12,10,13,14,16,15,39,40,30,31,32,34,35,33,36,37,38/E:(3,4)(7,8)(14,15)(17,18)(23,24)(30,31)(32,33)(38,39)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s17;s18;s19;;s24;s18s19;;s9;s16s26;s6d15;d7s15;d13s14;s15s20s24;s21s25s27;s22s23s28;d16;s16;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:6.0771,-1.9623,0;7.5131,-2.9362,0;6.3876,-4.5942,0;4.8274,-5.353,0;7.6387,-1.2058,0;1.9473,-3.4135,0;3.5065,-2.6523,0;6.5106,-2.8635,0;5.8251,-5.421,0;2.95,-3.4832,0;6.6361,-1.133,0;8.0823,-2.1077,0;5.948,-3.6902,0;4.3877,-4.4491,0;2.0676,-1.6829,0;10.0751,-11.1797,0;;8.7626,-7.7154,0;8.0583,-9.301,0;.6314,-.7843,0;.2149,.9798,0;7.844,-7.3073,0;7.1397,-8.8929,0;2.2562,.0066,0;2.0276,.9866,0;8.8651,-8.7102,0;2.2017,2.7903,0;6.2625,-6.3203,0;9.6351,-10.2817,0;1.5012,-2.513,0;3.0703,-1.7525,0;4.9458,-3.6131,0;1.6314,-.783,0;1.1181,1.4161,0;7.0278,-7.894,0;11.0728,-11.2476,0;9.5175,-12.0097,0;3.39,-4.3811,0;6.1988,-.2337,0;9.0796,-2.1801,0;5.5784,-1.9261,0;7.7298,-3.3868,0;6.8863,-4.6304,0;4.5479,-5.7676,0;7.9181,-.7912,0;1.6691,-3.8289,0;4.0053,-2.687,0;-.3094,-.3927,0;-.452,.2137,0;9.2614,-7.7508,0;8.8837,-7.2303,0;7.7795,-9.716,0;8.4189,-9.6473,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;8.1241,-6.8931,0;7.4854,-6.9589,0;6.6407,-8.8605,0;7.0201,-9.3784,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;9.3458,-8.5724,0;2.5943,2.4807,0;1.8091,3.0999,0;2.5113,3.1829,0;5.8128,-6.539,0;6.7121,-6.1016,0;10.0841,-10.0617,0;9.1861,-10.5017,0;.8051,1.806,0;6.5476,-8.0332,0;
Duplicates	CHEMBL5195577_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195577_p7.sdf