CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194989_p0 (2537649)

Formula C₂₃H₂₄ClN₇

MW 433.94

InChIKey FYWJIRVMHLYGAD-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.63848

PSA 80.97

MR 129.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.7534

PM7_Total_Energy_ev -4716.58508

PM7_Electronic_Energy_ev -39125.949

PM7_Dipole_Debye 5.47695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 454.93

PM7_COSMO_Volue_cubic_ang 516.58

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 3.904619545793001

OPENEYE_Name 4-[3-[[4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(Cl)nc2

InChI 1/C23H24ClN7/c24-22-9-20-21(11-26-22)27-15-28-23(20)29-18-5-7-30(8-6-18)12-17-13-31(14-17)19-3-1-16(10-25)2-4-19/h1-4,9,11,15,17-18H,5-8,12-14H2,(H,27,28,29)/f/h29H

InChI_3D 1S/C23H24ClN7/c24-22-9-20-21(11-26-22)27-15-28-23(20)29-18-5-7-30(8-6-18)12-17-13-31(14-17)19-3-1-16(10-25)2-4-19/h1-4,9,11,15,17-18H,5-8,12-14H2,(H,27,28,29)

AuxInfo 1/1/N:2,3,4,5,15,16,17,18,6,1,7,23,19,20,8,9,21,22,12,10,11,14,13,31,24,25,26,27,30,29,28/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s10;s6;;;s15;s16;;;s19s20;s15s16;s21;t1;s7d14;d8s11;s8d13;s12s19s20;s17s18s23;s13s22;s14;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s30;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;

Duplicates CHEMBL5194989_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.sdf

Formula	C₂₃H₂₄ClN₇
MW	433.94
InChIKey	FYWJIRVMHLYGAD-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.63848
PSA	80.97
MR	129.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.7534
PM7_Total_Energy_ev	-4716.58508
PM7_Electronic_Energy_ev	-39125.949
PM7_Dipole_Debye	5.47695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	454.93
PM7_COSMO_Volue_cubic_ang	516.58
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	3.904619545793001
OPENEYE_Name	4-[3-[[4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(Cl)nc2
InChI	1/C23H24ClN7/c24-22-9-20-21(11-26-22)27-15-28-23(20)29-18-5-7-30(8-6-18)12-17-13-31(14-17)19-3-1-16(10-25)2-4-19/h1-4,9,11,15,17-18H,5-8,12-14H2,(H,27,28,29)/f/h29H
InChI_3D	1S/C23H24ClN7/c24-22-9-20-21(11-26-22)27-15-28-23(20)29-18-5-7-30(8-6-18)12-17-13-31(14-17)19-3-1-16(10-25)2-4-19/h1-4,9,11,15,17-18H,5-8,12-14H2,(H,27,28,29)
AuxInfo	1/1/N:2,3,4,5,15,16,17,18,6,1,7,23,19,20,8,9,21,22,12,10,11,14,13,31,24,25,26,27,30,29,28/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s10;s6;;;s15;s16;;;s19s20;s15s16;s21;t1;s7d14;d8s11;s8d13;s12s19s20;s17s18s23;s13s22;s14;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s30;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;-5.1548,6.2142,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5194989_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194989_p0.sdf