CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196823_p7 (2539659)

Formula C₂₈H₄₁ClN₆O₃

MW 545.12

InChIKey MIAFBSYIBSNIRN-ZJOLWPQQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 83

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 2.89

logP 4.3755

PSA 119.24

MR 158.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.61449

PM7_Total_Energy_ev -6247.53754

PM7_Electronic_Energy_ev -63373.89973

PM7_Dipole_Debye 42.95785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.514

PM7_LUMO_Energy_ev -7.084

PM7_COSMO_Area_square_ang 541.57

PM7_COSMO_Volue_cubic_ang 666.65

PM7_Electron_Affinity_ev 7.084

PM7_Ionization_Energy_ev 12.514

PM7_Energy_Gap_ev 5.43

PM7_Global_Hardness_ev 2.715

PM7_Global_Softness_ev 0.3683241252302026

PM7_Chemical_Potential_ev -9.799

PM7_Electronigativity_ev 9.799

PM7_Back_Donation_Energy_ev -0.67875

PM7_Electrophilicity_ev 17.683315101289136

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

SMILES c1cc(cc(c1c2cnc(c(n2)C(=O)NC3CCC(CC3)(C)O)N)Cl)C[NH+]4CCC(CC4)[NH+]5CCOCC5

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

InChI 1/C28H39ClN6O3/c1-28(37)8-4-20(5-9-28)32-27(36)25-26(30)31-17-24(33-25)22-3-2-19(16-23(22)29)18-34-10-6-21(7-11-34)35-12-14-38-15-13-35/h2-3,16-17,20-21,37H,4-15,18H2,1H3,(H2,30,31)(H,32,36)/p+2/fC28H41ClN6O3/h32,34-35H,30H2/q+2

InChI_3D 1S/C28H39ClN6O3/c1-28(37)8-4-20(5-9-28)32-27(36)25-26(30)31-17-24(33-25)22-3-2-19(16-23(22)29)18-34-10-6-21(7-11-34)35-12-14-38-15-13-35/h2-3,16-17,20-21,37H,4-15,18H2,1H3,(H2,30,31)(H,32,36)/p+2/t20-,28-

AuxInfo 1/1/N:27,2,1,12,13,16,17,14,15,18,19,20,21,22,23,3,4,28,6,25,24,5,7,8,9,10,11,26,38,33,29,34,30,32,31,35,37,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;s9;;;s12;s13;;;s16;s17;;;s20;s21;s16s17;s12s13;s14s15;s26;s6;s4d10;s8d9;s20s21s24;s18s19s28;s10;s11s25;d11;s22s23;s26;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;s25;s27;s27;s27;s28;s28;s33;s33;s34;s37;s31;s32;/rC:-.861,-1.5064,0;-1.7263,-2.0076,0;-2.6003,-.5087,0;0,1.0051,0;-.8653,-.5012,0;-2.596,-1.5139,0;-1.735,.0027,0;;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.3953,-2.5444,0;3.0243,-3.1416,0;1.0493,-3.4881,0;2.6782,-4.0854,0;-4.6585,-4.6187,0;-6.2934,-4.0379,0;-4.322,-3.6714,0;-5.9569,-3.0907,0;-8.1343,-5.8637,0;-6.4994,-6.4444,0;-8.4708,-6.8109,0;-6.8359,-7.3917,0;-5.6425,-4.7971,0;2.381,-2.3759,0;1.689,-4.2634,0;.1697,-5.1319,0;-3.4591,-2.0189,0;.8674,1.5126,0;.8674,-.4976,0;-7.1503,-5.6853,0;-4.9695,-2.9027,0;3.2529,1.8757,0;3.2477,-1.8771,0;4.1158,-.3783,0;-7.8233,-7.5797,0;2.2869,-5.9081,0;-1.7394,1.0027,0;-.4272,-1.7551,0;-1.7241,-2.5076,0;-3.0351,-.2619,0;-.4337,1.2538,0;1.3974,-2.0444,0;.9032,-2.4559,0;3.4569,-3.3922,0;3.3458,-2.7587,0;.6173,-3.2363,0;.7255,-3.8691,0;2.679,-4.5854,0;3.1706,-4.1724,0;-4.6556,-5.1187,0;-4.1655,-4.7021,0;-6.7286,-3.7917,0;-6.6111,-4.424,0;-3.8876,-3.9189,0;-4.0021,-3.2872,0;-5.9628,-2.5907,0;-6.4502,-3.0087,0;-8.1372,-5.3637,0;-8.6273,-5.7802,0;-6.0642,-6.6907,0;-6.1817,-6.0583,0;-8.9052,-6.5634,0;-8.7907,-7.1952,0;-6.83,-7.8916,0;-6.3426,-7.4737,0;-5.4683,-5.2658,0;2.2116,-1.9055,0;-.0784,-4.6978,0;.4178,-5.566,0;-.2644,-5.38,0;-3.7116,-1.5873,0;-3.2066,-2.4505,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;1.9654,-6.291,0;-7.3245,-5.2166,0;-5.1451,-2.4345,0;

Duplicates CHEMBL5196823_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.sdf

Formula	C₂₈H₄₁ClN₆O₃
MW	545.12
InChIKey	MIAFBSYIBSNIRN-ZJOLWPQQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	83
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	2.89
logP	4.3755
PSA	119.24
MR	158.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.61449
PM7_Total_Energy_ev	-6247.53754
PM7_Electronic_Energy_ev	-63373.89973
PM7_Dipole_Debye	42.95785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.514
PM7_LUMO_Energy_ev	-7.084
PM7_COSMO_Area_square_ang	541.57
PM7_COSMO_Volue_cubic_ang	666.65
PM7_Electron_Affinity_ev	7.084
PM7_Ionization_Energy_ev	12.514
PM7_Energy_Gap_ev	5.43
PM7_Global_Hardness_ev	2.715
PM7_Global_Softness_ev	0.3683241252302026
PM7_Chemical_Potential_ev	-9.799
PM7_Electronigativity_ev	9.799
PM7_Back_Donation_Energy_ev	-0.67875
PM7_Electrophilicity_ev	17.683315101289136
OPENEYE_Name	3-amino-6-[2-chloro-4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]-~{N}-(4-hydroxy-4-methyl-cyclohexyl)pyrazine-2-carboxamide
SMILES	c1cc(cc(c1c2cnc(c(n2)C(=O)NC3CCC(CC3)(C)O)N)Cl)C[NH+]4CCC(CC4)[NH+]5CCOCC5
Canonical_SMILES	Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@@H]1CC[C@@](CC1)(C)O)N)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1
InChI	1/C28H39ClN6O3/c1-28(37)8-4-20(5-9-28)32-27(36)25-26(30)31-17-24(33-25)22-3-2-19(16-23(22)29)18-34-10-6-21(7-11-34)35-12-14-38-15-13-35/h2-3,16-17,20-21,37H,4-15,18H2,1H3,(H2,30,31)(H,32,36)/p+2/fC28H41ClN6O3/h32,34-35H,30H2/q+2
InChI_3D	1S/C28H39ClN6O3/c1-28(37)8-4-20(5-9-28)32-27(36)25-26(30)31-17-24(33-25)22-3-2-19(16-23(22)29)18-34-10-6-21(7-11-34)35-12-14-38-15-13-35/h2-3,16-17,20-21,37H,4-15,18H2,1H3,(H2,30,31)(H,32,36)/p+2/t20-,28-
AuxInfo	1/1/N:27,2,1,12,13,16,17,14,15,18,19,20,21,22,23,3,4,28,6,25,24,5,7,8,9,10,11,26,38,33,29,34,30,32,31,35,37,36/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;s9;;;s12;s13;;;s16;s17;;;s20;s21;s16s17;s12s13;s14s15;s26;s6;s4d10;s8d9;s20s21s24;s18s19s28;s10;s11s25;d11;s22s23;s26;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;s25;s27;s27;s27;s28;s28;s33;s33;s34;s37;s31;s32;/rC:-.861,-1.5064,0;-1.7263,-2.0076,0;-2.6003,-.5087,0;0,1.0051,0;-.8653,-.5012,0;-2.596,-1.5139,0;-1.735,.0027,0;;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;1.3953,-2.5444,0;3.0243,-3.1416,0;1.0493,-3.4881,0;2.6782,-4.0854,0;-4.6585,-4.6187,0;-6.2934,-4.0379,0;-4.322,-3.6714,0;-5.9569,-3.0907,0;-8.1343,-5.8637,0;-6.4994,-6.4444,0;-8.4708,-6.8109,0;-6.8359,-7.3917,0;-5.6425,-4.7971,0;2.381,-2.3759,0;1.689,-4.2634,0;.1697,-5.1319,0;-3.4591,-2.0189,0;.8674,1.5126,0;.8674,-.4976,0;-7.1503,-5.6853,0;-4.9695,-2.9027,0;3.2529,1.8757,0;3.2477,-1.8771,0;4.1158,-.3783,0;-7.8233,-7.5797,0;2.2869,-5.9081,0;-1.7394,1.0027,0;-.4272,-1.7551,0;-1.7241,-2.5076,0;-3.0351,-.2619,0;-.4337,1.2538,0;1.3974,-2.0444,0;.9032,-2.4559,0;3.4569,-3.3922,0;3.3458,-2.7587,0;.6173,-3.2363,0;.7255,-3.8691,0;2.679,-4.5854,0;3.1706,-4.1724,0;-4.6556,-5.1187,0;-4.1655,-4.7021,0;-6.7286,-3.7917,0;-6.6111,-4.424,0;-3.8876,-3.9189,0;-4.0021,-3.2872,0;-5.9628,-2.5907,0;-6.4502,-3.0087,0;-8.1372,-5.3637,0;-8.6273,-5.7802,0;-6.0642,-6.6907,0;-6.1817,-6.0583,0;-8.9052,-6.5634,0;-8.7907,-7.1952,0;-6.83,-7.8916,0;-6.3426,-7.4737,0;-5.4683,-5.2658,0;2.2116,-1.9055,0;-.0784,-4.6978,0;.4178,-5.566,0;-.2644,-5.38,0;-3.7116,-1.5873,0;-3.2066,-2.4505,0;3.2543,2.3757,0;3.6852,1.6245,0;3.6804,-2.1277,0;1.9654,-6.291,0;-7.3245,-5.2166,0;-5.1451,-2.4345,0;
Duplicates	CHEMBL5196823_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p7.sdf