CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193039_p7 (2535496)

Formula C₂₉H₄₁ClN₆O₃

MW 557.13

InChIKey RIGIHWPKCOSNDD-AQWAOTQFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 4.5196

PSA 119.24

MR 161.171

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.63152

PM7_Total_Energy_ev -6370.23611

PM7_Electronic_Energy_ev -64267.28522

PM7_Dipole_Debye 45.95395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.507

PM7_LUMO_Energy_ev -7.087

PM7_COSMO_Area_square_ang 556.2

PM7_COSMO_Volue_cubic_ang 664.96

PM7_Electron_Affinity_ev 7.087

PM7_Ionization_Energy_ev 12.507

PM7_Energy_Gap_ev 5.42

PM7_Global_Hardness_ev 2.71

PM7_Global_Softness_ev 0.36900369003690037

PM7_Chemical_Potential_ev -9.797

PM7_Electronigativity_ev 9.797

PM7_Back_Donation_Energy_ev -0.6775

PM7_Electrophilicity_ev 17.708710147601476

OPENEYE_Name 3-amino-6-[2-chloro-4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]-~{N}-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyrazine-2-carboxamide

SMILES c1cc(cc(c1c2cnc(c(n2)C(=O)NC34CCC(CC3)(CC4)O)N)Cl)C[NH+]5CCC(CC5)[NH+]6CCOCC6

Canonical_SMILES Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@]12CC[C@](CC1)(CC2)O)N)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1

InChI 1/C29H39ClN6O3/c30-23-17-20(19-35-11-3-21(4-12-35)36-13-15-39-16-14-36)1-2-22(23)24-18-32-26(31)25(33-24)27(37)34-28-5-8-29(38,9-6-28)10-7-28/h1-2,17-18,21,38H,3-16,19H2,(H2,31,32)(H,34,37)/p+2/fC29H41ClN6O3/h34-36H,31H2/q+2

InChI_3D 1S/C29H39ClN6O3/c30-23-17-20(19-35-11-3-21(4-12-35)36-13-15-39-16-14-36)1-2-22(23)24-18-32-26(31)25(33-24)27(37)34-28-5-8-29(38,9-6-28)10-7-28/h1-2,17-18,21,38H,3-16,19H2,(H2,31,32)(H,34,37)/p+2/t28-,29+

AuxInfo 1/1/N:2,1,18,19,12,13,14,15,16,17,20,21,22,23,24,25,3,4,29,6,26,5,7,8,9,10,11,27,28,39,34,30,31,35,33,32,36,38,37/E:(3,4)(5,6,7)(8,9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;s9;;;;s12;s13;s14;;;s18;s19;;;s22;s23;s18s19;s12s13s14;s15s16s17;s6;s4d10;s8d9;s22s23s26;s20s21s29;s10;s11s27;d11;s24s25;s28;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s34;s34;s35;s38;s32;s33;/rC:-1.7351,.0028,0;-2.6005,-.4984,0;-1.7352,-2.0024,0;0,1.0051,0;-.8653,-.5012,0;-2.6049,-1.4984,0;-.861,-1.5063,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;4.4114,-1.6819,0;3.4581,-3.3984,0;4.672,-1.3026,0;5.6397,-2.3608,0;4.6723,-4.1016,0;5.8862,-2.0058,0;-6.3243,-1.7425,0;-6.6341,-3.4497,0;-5.3353,-1.922,0;-5.6451,-3.6291,0;-9.1339,-4.1379,0;-8.8241,-2.4308,0;-10.1229,-3.9585,0;-9.8131,-2.2513,0;-6.9687,-2.5073,0;3.4641,-2.0024,0;5.8926,-3.409,0;-3.4725,-1.9958,0;.8674,1.5126,0;.8674,-.4976,0;-8.4895,-3.3732,0;-4.9906,-2.8662,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-10.4675,-3.0143,0;6.7579,-3.9101,0;.0043,-2.0077,0;-1.735,.5028,0;-3.0331,-.2477,0;-1.7374,-2.5024,0;-.4337,1.2538,0;4.7527,-1.3166,0;4.1404,-1.2617,0;2.966,-3.3099,0;3.286,-3.8678,0;4.9936,-.9197,0;4.3504,-.9197,0;6.1397,-2.366,0;5.7672,-1.8773,0;4.3496,-4.4836,0;4.9916,-4.4864,0;6.3788,-2.0913,0;6.0569,-1.5358,0;-6.7566,-1.4912,0;-6.1514,-1.2734,0;-6.6371,-3.9496,0;-7.1271,-3.5331,0;-5.3338,-1.422,0;-4.8428,-1.8357,0;-5.2143,-3.883,0;-5.8193,-4.0978,0;-8.7016,-4.3893,0;-9.3068,-4.6071,0;-8.8211,-1.9308,0;-8.3311,-2.3474,0;-10.1244,-4.4585,0;-10.6154,-4.0448,0;-10.2439,-1.9975,0;-9.6388,-1.7827,0;-7.2886,-2.1229,0;-3.2238,-2.4296,0;-3.7212,-1.562,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.7572,-4.4101,0;-8.1696,-3.7575,0;-4.6719,-3.2515,0;

Duplicates CHEMBL5193039_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.sdf

Formula	C₂₉H₄₁ClN₆O₃
MW	557.13
InChIKey	RIGIHWPKCOSNDD-AQWAOTQFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	4.5196
PSA	119.24
MR	161.171
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.63152
PM7_Total_Energy_ev	-6370.23611
PM7_Electronic_Energy_ev	-64267.28522
PM7_Dipole_Debye	45.95395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.507
PM7_LUMO_Energy_ev	-7.087
PM7_COSMO_Area_square_ang	556.2
PM7_COSMO_Volue_cubic_ang	664.96
PM7_Electron_Affinity_ev	7.087
PM7_Ionization_Energy_ev	12.507
PM7_Energy_Gap_ev	5.42
PM7_Global_Hardness_ev	2.71
PM7_Global_Softness_ev	0.36900369003690037
PM7_Chemical_Potential_ev	-9.797
PM7_Electronigativity_ev	9.797
PM7_Back_Donation_Energy_ev	-0.6775
PM7_Electrophilicity_ev	17.708710147601476
OPENEYE_Name	3-amino-6-[2-chloro-4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]-~{N}-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyrazine-2-carboxamide
SMILES	c1cc(cc(c1c2cnc(c(n2)C(=O)NC34CCC(CC3)(CC4)O)N)Cl)C[NH+]5CCC(CC5)[NH+]6CCOCC6
Canonical_SMILES	Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@]12CC[C@](CC1)(CC2)O)N)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1
InChI	1/C29H39ClN6O3/c30-23-17-20(19-35-11-3-21(4-12-35)36-13-15-39-16-14-36)1-2-22(23)24-18-32-26(31)25(33-24)27(37)34-28-5-8-29(38,9-6-28)10-7-28/h1-2,17-18,21,38H,3-16,19H2,(H2,31,32)(H,34,37)/p+2/fC29H41ClN6O3/h34-36H,31H2/q+2
InChI_3D	1S/C29H39ClN6O3/c30-23-17-20(19-35-11-3-21(4-12-35)36-13-15-39-16-14-36)1-2-22(23)24-18-32-26(31)25(33-24)27(37)34-28-5-8-29(38,9-6-28)10-7-28/h1-2,17-18,21,38H,3-16,19H2,(H2,31,32)(H,34,37)/p+2/t28-,29+
AuxInfo	1/1/N:2,1,18,19,12,13,14,15,16,17,20,21,22,23,24,25,3,4,29,6,26,5,7,8,9,10,11,27,28,39,34,30,31,35,33,32,36,38,37/E:(3,4)(5,6,7)(8,9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;s9;;;;s12;s13;s14;;;s18;s19;;;s22;s23;s18s19;s12s13s14;s15s16s17;s6;s4d10;s8d9;s22s23s26;s20s21s29;s10;s11s27;d11;s24s25;s28;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s34;s34;s35;s38;s32;s33;/rC:-1.7351,.0028,0;-2.6005,-.4984,0;-1.7352,-2.0024,0;0,1.0051,0;-.8653,-.5012,0;-2.6049,-1.4984,0;-.861,-1.5063,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;4.4114,-1.6819,0;3.4581,-3.3984,0;4.672,-1.3026,0;5.6397,-2.3608,0;4.6723,-4.1016,0;5.8862,-2.0058,0;-6.3243,-1.7425,0;-6.6341,-3.4497,0;-5.3353,-1.922,0;-5.6451,-3.6291,0;-9.1339,-4.1379,0;-8.8241,-2.4308,0;-10.1229,-3.9585,0;-9.8131,-2.2513,0;-6.9687,-2.5073,0;3.4641,-2.0024,0;5.8926,-3.409,0;-3.4725,-1.9958,0;.8674,1.5126,0;.8674,-.4976,0;-8.4895,-3.3732,0;-4.9906,-2.8662,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-10.4675,-3.0143,0;6.7579,-3.9101,0;.0043,-2.0077,0;-1.735,.5028,0;-3.0331,-.2477,0;-1.7374,-2.5024,0;-.4337,1.2538,0;4.7527,-1.3166,0;4.1404,-1.2617,0;2.966,-3.3099,0;3.286,-3.8678,0;4.9936,-.9197,0;4.3504,-.9197,0;6.1397,-2.366,0;5.7672,-1.8773,0;4.3496,-4.4836,0;4.9916,-4.4864,0;6.3788,-2.0913,0;6.0569,-1.5358,0;-6.7566,-1.4912,0;-6.1514,-1.2734,0;-6.6371,-3.9496,0;-7.1271,-3.5331,0;-5.3338,-1.422,0;-4.8428,-1.8357,0;-5.2143,-3.883,0;-5.8193,-4.0978,0;-8.7016,-4.3893,0;-9.3068,-4.6071,0;-8.8211,-1.9308,0;-8.3311,-2.3474,0;-10.1244,-4.4585,0;-10.6154,-4.0448,0;-10.2439,-1.9975,0;-9.6388,-1.7827,0;-7.2886,-2.1229,0;-3.2238,-2.4296,0;-3.7212,-1.562,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.7572,-4.4101,0;-8.1696,-3.7575,0;-4.6719,-3.2515,0;
Duplicates	CHEMBL5193039_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p7.sdf