CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196823_p0 (2539658)

Formula C₂₈H₃₉ClN₆O₃

MW 543.11

InChIKey MIAFBSYIBSNIRN-ZLQKCEQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 81

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 2.89

logP 3.9471

PSA 116.84

MR 156.514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.63223

PM7_Total_Energy_ev -6235.94199

PM7_Electronic_Energy_ev -62983.99687

PM7_Dipole_Debye 6.43005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 533.7

PM7_COSMO_Volue_cubic_ang 670.16

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.1455556122448978

OPENEYE_Name 3-amino-6-[2-chloro-4-[(4-morpholino-1-piperidyl)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)CN4CCC(CC4)N5CCOCC5

Canonical_SMILES Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@@H]1CC[C@@](CC1)(C)O)N)CN1CC[C@H](CC1)N1CCOCC1

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)/f/h32H,30H2

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)/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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1899,-4.0367,0;-6.0661,-2.5392,0;-4.3223,-3.5291,0;-5.1985,-2.0315,0;-8.1285,-2.3085,0;-8.4182,-4.0192,0;-9.1196,-2.1407,0;-9.4093,-3.8513,0;-6.0574,-3.5392,0;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;-7.7828,-3.2469,0;-4.3222,-2.5239,0;3.2529,1.8757,0;3.2477,-1.8771,0;4.1158,-.3783,0;-9.765,-2.9112,0;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;-5.5098,-4.4209,0;-4.8667,-4.4181,0;-6.2403,-2.0705,0;-6.5578,-2.6298,0;-4.1495,-3.9982,0;-3.8301,-3.4413,0;-4.8808,-1.6454,0;-5.5228,-1.651,0;-7.6365,-2.2193,0;-8.1314,-1.8085,0;-8.5856,-4.4903,0;-7.9831,-4.2654,0;-8.9508,-1.67,0;-9.5533,-1.8919,0;-9.9008,-3.9434,0;-9.4049,-4.3513,0;-6.2262,-4.0098,0;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;

Duplicates CHEMBL5196823_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.sdf

Formula	C₂₈H₃₉ClN₆O₃
MW	543.11
InChIKey	MIAFBSYIBSNIRN-ZLQKCEQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	81
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	2.89
logP	3.9471
PSA	116.84
MR	156.514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.63223
PM7_Total_Energy_ev	-6235.94199
PM7_Electronic_Energy_ev	-62983.99687
PM7_Dipole_Debye	6.43005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	533.7
PM7_COSMO_Volue_cubic_ang	670.16
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.1455556122448978
OPENEYE_Name	3-amino-6-[2-chloro-4-[(4-morpholino-1-piperidyl)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)CN4CCC(CC4)N5CCOCC5
Canonical_SMILES	Clc1cc(ccc1c1cnc(c(n1)C(=O)N[C@@H]1CC[C@@](CC1)(C)O)N)CN1CC[C@H](CC1)N1CCOCC1
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)/f/h32H,30H2
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)/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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.1899,-4.0367,0;-6.0661,-2.5392,0;-4.3223,-3.5291,0;-5.1985,-2.0315,0;-8.1285,-2.3085,0;-8.4182,-4.0192,0;-9.1196,-2.1407,0;-9.4093,-3.8513,0;-6.0574,-3.5392,0;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;-7.7828,-3.2469,0;-4.3222,-2.5239,0;3.2529,1.8757,0;3.2477,-1.8771,0;4.1158,-.3783,0;-9.765,-2.9112,0;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;-5.5098,-4.4209,0;-4.8667,-4.4181,0;-6.2403,-2.0705,0;-6.5578,-2.6298,0;-4.1495,-3.9982,0;-3.8301,-3.4413,0;-4.8808,-1.6454,0;-5.5228,-1.651,0;-7.6365,-2.2193,0;-8.1314,-1.8085,0;-8.5856,-4.4903,0;-7.9831,-4.2654,0;-8.9508,-1.67,0;-9.5533,-1.8919,0;-9.9008,-3.9434,0;-9.4049,-4.3513,0;-6.2262,-4.0098,0;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;
Duplicates	CHEMBL5196823_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196823_p0.sdf