CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189266_p7 (2531325)

Formula C₂₈H₃₁ClN₇O₂

MW 533.05

InChIKey IEVUGBBRYUOSTM-VUTYBESBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 4.77598

PSA 107.61

MR 154.996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.44611

PM7_Total_Energy_ev -6010.20113

PM7_Electronic_Energy_ev -55035.96841

PM7_Dipole_Debye 31.09974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 546.18

PM7_COSMO_Volue_cubic_ang 628.89

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 6.194

PM7_Global_Hardness_ev 3.097

PM7_Global_Softness_ev 0.32289312237649337

PM7_Chemical_Potential_ev -7.057

PM7_Electronigativity_ev 7.057

PM7_Back_Donation_Energy_ev -0.77425

PM7_Electrophilicity_ev 8.04024039392961

OPENEYE_Name 4-[5-chloro-2-[4-(4-morpholin-4-ium-4-yl-1-piperidyl)anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)[NH+]5CCOCC5)Cl

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCC(CC1)[NH+]1CCOCC1

InChI 1/C28H30ClN7O2/c29-25-19-32-28(34-26(25)20-1-3-21(4-2-20)27(37)31-12-11-30)33-22-5-7-23(8-6-22)35-13-9-24(10-14-35)36-15-17-38-18-16-36/h1-8,19,24H,9-10,12-18H2,(H,31,37)(H,32,33,34)/p+1/fC28H31ClN7O2/h31,33,36H/q+1

InChI_3D 1S/C28H30ClN7O2/c29-25-19-32-28(34-26(25)20-1-3-21(4-2-20)27(37)31-12-11-30)33-22-5-7-23(8-6-22)35-13-9-24(10-14-35)36-15-17-38-18-16-36/h1-8,19,24H,9-10,12-18H2,(H,31,37)(H,32,33,34)/p+1

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,19,20,1,28,21,22,23,24,25,26,10,11,12,14,13,27,15,16,18,17,38,29,35,30,34,31,32,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;s2d3;s4d5;s6d7;s8d9;d10;s11s15;;s12;;;s19;s20;;;s23;s24;s19s20;s1;t1;s10d17;d16s17;s13s21s22;s23s24s27;s14s17;s18s28;d18;s25s26;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s34;s35;s33;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;10.3983,-.7256,0;9.5265,-2.2256,0;11.2674,-1.2307,0;10.3956,-2.7308,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;9.5323,-1.2256,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;11.2704,-2.2359,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;10.0773,-.3423,0;10.7205,-.3432,0;9.3537,-2.6948,0;9.0345,-2.1364,0;11.4388,-.761,0;11.7599,-1.317,0;10.7143,-3.116,0;10.0723,-3.1122,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;9.3622,-.7555,0;

Duplicates CHEMBL5189266_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.sdf

Formula	C₂₈H₃₁ClN₇O₂
MW	533.05
InChIKey	IEVUGBBRYUOSTM-VUTYBESBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	4.77598
PSA	107.61
MR	154.996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.44611
PM7_Total_Energy_ev	-6010.20113
PM7_Electronic_Energy_ev	-55035.96841
PM7_Dipole_Debye	31.09974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	546.18
PM7_COSMO_Volue_cubic_ang	628.89
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	6.194
PM7_Global_Hardness_ev	3.097
PM7_Global_Softness_ev	0.32289312237649337
PM7_Chemical_Potential_ev	-7.057
PM7_Electronigativity_ev	7.057
PM7_Back_Donation_Energy_ev	-0.77425
PM7_Electrophilicity_ev	8.04024039392961
OPENEYE_Name	4-[5-chloro-2-[4-(4-morpholin-4-ium-4-yl-1-piperidyl)anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)[NH+]5CCOCC5)Cl
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCC(CC1)[NH+]1CCOCC1
InChI	1/C28H30ClN7O2/c29-25-19-32-28(34-26(25)20-1-3-21(4-2-20)27(37)31-12-11-30)33-22-5-7-23(8-6-22)35-13-9-24(10-14-35)36-15-17-38-18-16-36/h1-8,19,24H,9-10,12-18H2,(H,31,37)(H,32,33,34)/p+1/fC28H31ClN7O2/h31,33,36H/q+1
InChI_3D	1S/C28H30ClN7O2/c29-25-19-32-28(34-26(25)20-1-3-21(4-2-20)27(37)31-12-11-30)33-22-5-7-23(8-6-22)35-13-9-24(10-14-35)36-15-17-38-18-16-36/h1-8,19,24H,9-10,12-18H2,(H,31,37)(H,32,33,34)/p+1
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,19,20,1,28,21,22,23,24,25,26,10,11,12,14,13,27,15,16,18,17,38,29,35,30,34,31,32,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;s2d3;s4d5;s6d7;s8d9;d10;s11s15;;s12;;;s19;s20;;;s23;s24;s19s20;s1;t1;s10d17;d16s17;s13s21s22;s23s24s27;s14s17;s18s28;d18;s25s26;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s34;s35;s33;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;10.3983,-.7256,0;9.5265,-2.2256,0;11.2674,-1.2307,0;10.3956,-2.7308,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;1.7348,0,0;6.0696,-.5126,0;9.5323,-1.2256,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;11.2704,-2.2359,0;-.8653,-.5012,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;10.0773,-.3423,0;10.7205,-.3432,0;9.3537,-2.6948,0;9.0345,-2.1364,0;11.4388,-.761,0;11.7599,-1.317,0;10.7143,-3.116,0;10.0723,-3.1122,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;9.3622,-.7555,0;
Duplicates	CHEMBL5189266_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p7.sdf