CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196204_p7 (2538960)

Formula C₂₉H₃₃Cl₂N₆O₃

MW 584.52

InChIKey PMWGLSGYZGTXKW-OPLKHPLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

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 4.17

logP 5.5879

PSA 97.32

MR 167.761

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.72703

PM7_Total_Energy_ev -6534.13727

PM7_Electronic_Energy_ev -65538.93964

PM7_Dipole_Debye 38.41631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 542.15

PM7_COSMO_Volue_cubic_ang 677.29

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 4.207

PM7_Global_Hardness_ev 2.1035

PM7_Global_Softness_ev 0.4753981459472308

PM7_Chemical_Potential_ev -6.2615

PM7_Electronigativity_ev 6.2615

PM7_Back_Donation_Energy_ev -0.525875

PM7_Electrophilicity_ev 9.319320715474209

OPENEYE_Name 2-[1-[[2-[2-[(1~{R},4~{S},5~{R})-4-aza-1-azoniabicyclo[3.2.1]octan-4-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridyl]methyl]piperidin-1-ium-4-yl]acetate

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+]5CCC4C5)C[NH+]6CCC(CC6)CC(=O)[O-]

Canonical_SMILES OC(=O)C[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@@H+]3C[C@H]2CC3)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/p+1/fC29H33Cl2N6O3/h35-36H/q+1

InChI_3D 1S/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/p+2/t24-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,36,37,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)(38,39)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s18;s19;;s23;;s17s18;s19s25;s9;s16s26;s6d15;d7s15;d13s14;s15s23s27;s22s24s25;s20s21s28;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;s28;s28;s29;s29;s34;s35;/rC:4.0193,-1.7213,0;5.5218,-2.589,0;4.5189,-4.3239,0;3.0175,-5.1934,0;5.5221,-.854,0;.005,-3.4668,0;1.5052,-2.5951,0;4.5166,-2.5889,0;4.0175,-5.1892,0;1.0101,-3.4639,0;4.5169,-.8539,0;6.0297,-1.7216,0;4.0152,-3.4541,0;2.5138,-4.3235,0;0,-1.732,0;8.6722,-10.6261,0;7.113,-7.2656,0;6.525,-8.8979,0;-2.4554,-.4956,0;6.1673,-6.9249,0;5.5793,-8.5572,0;-2.4504,.51,0;;-.5,.8716,0;-.9053,-.0567,0;7.2871,-8.2503,0;-1.5056,-.866,0;4.5187,-6.0546,0;8.1685,-9.7622,0;-.505,-2.6009,0;1.0051,-1.7291,0;3.01,-3.4495,0;-.5,-.866,0;-1.5056,.8716,0;5.3957,-7.569,0;9.6722,-10.6218,0;8.1759,-11.4942,0;1.5138,-4.3278,0;4.0158,.0115,0;7.0297,-1.7218,0;3.5193,-1.7212,0;5.7704,-3.0228,0;5.0189,-4.324,0;2.7687,-5.6271,0;5.7709,-.4203,0;-.2425,-3.9013,0;2.0052,-2.5937,0;7.613,-7.2649,0;7.1987,-6.773,0;6.2768,-9.332,0;6.9097,-9.2173,0;-2.5789,-.9801,0;-2.9514,-.4321,0;6.4168,-6.4915,0;5.7845,-6.6032,0;5.0793,-8.5608,0;5.4951,-9.05,0;-2.9469,.4509,0;-2.5702,.9954,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;7.7565,-8.0783,0;-1.598,-1.3574,0;4.086,-6.3051,0;4.9514,-5.804,0;8.6004,-9.5103,0;7.7366,-10.014,0;-1.5965,1.3633,0;4.9267,-7.7424,0;

Duplicates CHEMBL5196204_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.sdf

Formula	C₂₉H₃₃Cl₂N₆O₃
MW	584.52
InChIKey	PMWGLSGYZGTXKW-OPLKHPLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
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	4.17
logP	5.5879
PSA	97.32
MR	167.761
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.72703
PM7_Total_Energy_ev	-6534.13727
PM7_Electronic_Energy_ev	-65538.93964
PM7_Dipole_Debye	38.41631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	542.15
PM7_COSMO_Volue_cubic_ang	677.29
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	4.207
PM7_Global_Hardness_ev	2.1035
PM7_Global_Softness_ev	0.4753981459472308
PM7_Chemical_Potential_ev	-6.2615
PM7_Electronigativity_ev	6.2615
PM7_Back_Donation_Energy_ev	-0.525875
PM7_Electrophilicity_ev	9.319320715474209
OPENEYE_Name	2-[1-[[2-[2-[(1~{R},4~{S},5~{R})-4-aza-1-azoniabicyclo[3.2.1]octan-4-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridyl]methyl]piperidin-1-ium-4-yl]acetate
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CC[NH+]5CCC4C5)C[NH+]6CCC(CC6)CC(=O)[O-]
Canonical_SMILES	OC(=O)C[C@@H]1CC[N@H+](CC1)Cc1cc(Oc2cnc(nc2)N2CC[N@@H+]3C[C@H]2CC3)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/p+1/fC29H33Cl2N6O3/h35-36H/q+1
InChI_3D	1S/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)/p+2/t24-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,24,23,3,4,29,1,2,5,6,7,28,25,26,9,8,11,12,27,10,13,14,16,15,39,40,30,31,32,35,34,33,36,37,38/E:(1,2)(4,5)(12,13)(15,16)(22,23)(30,31)(32,33)(38,39)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OO-OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s17;s18;s19;;s23;;s17s18;s19s25;s9;s16s26;s6d15;d7s15;d13s14;s15s23s27;s22s24s25;s20s21s28;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;s28;s28;s29;s29;s34;s35;/rC:4.0193,-1.7213,0;5.5218,-2.589,0;4.5189,-4.3239,0;3.0175,-5.1934,0;5.5221,-.854,0;.005,-3.4668,0;1.5052,-2.5951,0;4.5166,-2.5889,0;4.0175,-5.1892,0;1.0101,-3.4639,0;4.5169,-.8539,0;6.0297,-1.7216,0;4.0152,-3.4541,0;2.5138,-4.3235,0;0,-1.732,0;8.6722,-10.6261,0;7.113,-7.2656,0;6.525,-8.8979,0;-2.4554,-.4956,0;6.1673,-6.9249,0;5.5793,-8.5572,0;-2.4504,.51,0;;-.5,.8716,0;-.9053,-.0567,0;7.2871,-8.2503,0;-1.5056,-.866,0;4.5187,-6.0546,0;8.1685,-9.7622,0;-.505,-2.6009,0;1.0051,-1.7291,0;3.01,-3.4495,0;-.5,-.866,0;-1.5056,.8716,0;5.3957,-7.569,0;9.6722,-10.6218,0;8.1759,-11.4942,0;1.5138,-4.3278,0;4.0158,.0115,0;7.0297,-1.7218,0;3.5193,-1.7212,0;5.7704,-3.0228,0;5.0189,-4.324,0;2.7687,-5.6271,0;5.7709,-.4203,0;-.2425,-3.9013,0;2.0052,-2.5937,0;7.613,-7.2649,0;7.1987,-6.773,0;6.2768,-9.332,0;6.9097,-9.2173,0;-2.5789,-.9801,0;-2.9514,-.4321,0;6.4168,-6.4915,0;5.7845,-6.6032,0;5.0793,-8.5608,0;5.4951,-9.05,0;-2.9469,.4509,0;-2.5702,.9954,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;7.7565,-8.0783,0;-1.598,-1.3574,0;4.086,-6.3051,0;4.9514,-5.804,0;8.6004,-9.5103,0;7.7366,-10.014,0;-1.5965,1.3633,0;4.9267,-7.7424,0;
Duplicates	CHEMBL5196204_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196204_p7.sdf