CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189266_p0 (2531324)

Formula C₂₈H₃₀ClN₇O₂

MW 532.04

InChIKey IEVUGBBRYUOSTM-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 4.56178

PSA 106.41

MR 154.033

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.97785

PM7_Total_Energy_ev -6002.93283

PM7_Electronic_Energy_ev -54438.80218

PM7_Dipole_Debye 5.50413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.923

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 545.14

PM7_COSMO_Volue_cubic_ang 626.52

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 7.923

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 3.1605310531053106

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

SMILES C(#N)CNC(=O)c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CCOCC5)Cl

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCC(CC1)N1CCOCC1

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)/f/h31,33H

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)

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.8752,-.2862,0;10.1699,-1.996,0;10.8658,-.1155,0;11.1605,-1.8253,0;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;11.5135,-.8842,0;-.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;9.383,-.1985,0;9.8767,.2138,0;10.3386,-2.4667,0;9.7354,-2.2435,0;10.6957,.3547,0;11.2988,.1345,0;11.6522,-1.9159,0;11.1576,-2.3253,0;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;

Duplicates CHEMBL5189266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.sdf

Formula	C₂₈H₃₀ClN₇O₂
MW	532.04
InChIKey	IEVUGBBRYUOSTM-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	4.56178
PSA	106.41
MR	154.033
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.97785
PM7_Total_Energy_ev	-6002.93283
PM7_Electronic_Energy_ev	-54438.80218
PM7_Dipole_Debye	5.50413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.923
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	545.14
PM7_COSMO_Volue_cubic_ang	626.52
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	7.923
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	3.1605310531053106
OPENEYE_Name	4-[5-chloro-2-[4-(4-morpholino-1-piperidyl)anilino]pyrimidin-4-yl]-~{N}-(cyanomethyl)benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CCOCC5)Cl
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1nc(ncc1Cl)Nc1ccc(cc1)N1CCC(CC1)N1CCOCC1
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)/f/h31,33H
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)
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.8752,-.2862,0;10.1699,-1.996,0;10.8658,-.1155,0;11.1605,-1.8253,0;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;11.5135,-.8842,0;-.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;9.383,-.1985,0;9.8767,.2138,0;10.3386,-2.4667,0;9.7354,-2.2435,0;10.6957,.3547,0;11.2988,.1345,0;11.6522,-1.9159,0;11.1576,-2.3253,0;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;
Duplicates	CHEMBL5189266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189266_p0.sdf