CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193039_p0 (2535495)

Formula C₂₉H₃₉ClN₆O₃

MW 555.12

InChIKey RIGIHWPKCOSNDD-YOZYBTIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 4.0912

PSA 116.84

MR 159.245

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.38972

PM7_Total_Energy_ev -6358.64745

PM7_Electronic_Energy_ev -62843.82252

PM7_Dipole_Debye 4.80218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 548.93

PM7_COSMO_Volue_cubic_ang 650.88

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 3.199547568231794

OPENEYE_Name 3-amino-6-[2-chloro-4-[(4-morpholino-1-piperidyl)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)CN5CCC(CC5)N6CCOCC6

Canonical_SMILES Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@]12CC[C@](CC1)(CC2)O)N)CN1CC[C@H](CC1)N1CCOCC1

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)/f/h34H,31H2

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)/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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.084,-2.4931,0;-5.221,-3.9983,0;-5.2119,-1.9931,0;-4.349,-3.4983,0;-6.0472,-5.902,0;-7.6752,-5.3021,0;-6.3947,-6.8452,0;-8.0227,-6.2453,0;-6.0841,-3.4931,0;3.4641,-2.0024,0;5.8926,-3.409,0;-3.4725,-1.9958,0;.8674,1.5126,0;.8674,-.4976,0;-6.6892,-5.1352,0;-4.34,-2.4932,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-7.3843,-7.0216,0;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;-6.5765,-2.5794,0;-6.254,-2.0229,0;-4.9011,-4.3826,0;-5.5443,-4.3797,0;-5.5329,-1.6098,0;-4.8909,-1.6098,0;-3.856,-3.4149,0;-4.1803,-3.969,0;-5.725,-5.5196,0;-5.6149,-6.1533,0;-8.1671,-5.2128,0;-7.6722,-4.8021,0;-5.9025,-6.933,0;-6.3948,-7.3452,0;-8.3471,-6.6257,0;-8.4542,-5.9927,0;-6.5763,-3.4053,0;-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;

Duplicates CHEMBL5193039_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.sdf

Formula	C₂₉H₃₉ClN₆O₃
MW	555.12
InChIKey	RIGIHWPKCOSNDD-YOZYBTIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	4.0912
PSA	116.84
MR	159.245
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.38972
PM7_Total_Energy_ev	-6358.64745
PM7_Electronic_Energy_ev	-62843.82252
PM7_Dipole_Debye	4.80218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	548.93
PM7_COSMO_Volue_cubic_ang	650.88
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	3.199547568231794
OPENEYE_Name	3-amino-6-[2-chloro-4-[(4-morpholino-1-piperidyl)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)CN5CCC(CC5)N6CCOCC6
Canonical_SMILES	Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@]12CC[C@](CC1)(CC2)O)N)CN1CC[C@H](CC1)N1CCOCC1
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)/f/h34H,31H2
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)/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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.084,-2.4931,0;-5.221,-3.9983,0;-5.2119,-1.9931,0;-4.349,-3.4983,0;-6.0472,-5.902,0;-7.6752,-5.3021,0;-6.3947,-6.8452,0;-8.0227,-6.2453,0;-6.0841,-3.4931,0;3.4641,-2.0024,0;5.8926,-3.409,0;-3.4725,-1.9958,0;.8674,1.5126,0;.8674,-.4976,0;-6.6892,-5.1352,0;-4.34,-2.4932,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-7.3843,-7.0216,0;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;-6.5765,-2.5794,0;-6.254,-2.0229,0;-4.9011,-4.3826,0;-5.5443,-4.3797,0;-5.5329,-1.6098,0;-4.8909,-1.6098,0;-3.856,-3.4149,0;-4.1803,-3.969,0;-5.725,-5.5196,0;-5.6149,-6.1533,0;-8.1671,-5.2128,0;-7.6722,-4.8021,0;-5.9025,-6.933,0;-6.3948,-7.3452,0;-8.3471,-6.6257,0;-8.4542,-5.9927,0;-6.5763,-3.4053,0;-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;
Duplicates	CHEMBL5193039_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193039_p0.sdf