CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187417 (2529328)

Formula C₂₇H₂₅ClN₆

MW 468.99

InChIKey AXQWNZMEPQAVGZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 6.51696

PSA 111.41

MR 137.999

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.21359

PM7_Total_Energy_ev -5037.14336

PM7_Electronic_Energy_ev -46547.66536

PM7_Dipole_Debye 5.57764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 466.73

PM7_COSMO_Volue_cubic_ang 562.83

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.6126879327709935

OPENEYE_Name (1'~{S},3~{R})-5-[3-amino-5-[4-(cyanomethyl)-3-methyl-2-pyridyl]phenyl]-4-chloro-1'-methyl-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carbonitrile

SMILES C(#N)C1(CCC2(C1)c3c(c(cnc3NC2)c4cc(cc(c4)N)c5c(c(ccn5)CC#N)C)Cl)C

Canonical_SMILES N#CCc1ccnc(c1C)c1cc(N)cc(c1)c1cnc2c(c1Cl)[C@@]1(CN2)CC[C@](C1)(C)C#N

InChI 1/C27H25ClN6/c1-16-17(3-7-29)4-8-32-24(16)19-9-18(10-20(31)11-19)21-12-33-25-22(23(21)28)27(15-34-25)6-5-26(2,13-27)14-30/h4,8-12H,3,5-6,13,15,31H2,1-2H3,(H,33,34)/f/h34H

InChI_3D 1S/C27H25ClN6/c1-16-17(3-7-29)4-8-32-24(16)19-9-18(10-20(31)11-19)21-12-33-25-22(23(21)28)27(15-34-25)6-5-26(2,13-27)14-30/h4,8-12H,3,5-6,13,15,31H2,1-2H3,(H,33,34)/t26-,27-/m0/s1

AuxInfo 1/1/N:25,26,27,3,19,20,2,7,4,5,6,8,21,1,22,14,13,9,10,15,11,12,16,17,18,23,24,34,29,28,33,30,31,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;;d4s5;s4d6;d8s9;;s3;d13;d5s6;s11d12;s10s14;s12;;s19;;;s1s19s21;s12s20s21s22;s14;s23;s2s13;t1;t2;s7d17;s8d18;s18s22;s15;s16;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s33;/rC:7.4876,6.2986,0;0,-2,0;-.8675,.4975,0;1.7394,3.0002,0;3.4745,2.9975,0;2.6048,1.4962,0;-.8675,1.5027,0;1.7388,5.0014,0;2.6047,3.5014,0;1.735,2.0001,0;2.6048,4.5014,0;3.4709,6.0014,0;;.8675,.4975,0;3.4789,1.9924,0;3.4708,5.0014,0;.8675,1.5027,0;2.6049,6.5014,0;5.6153,5.8614,0;4.6208,5.7569,0;4.9572,7.3395,0;3.8074,7.584,0;5.8233,6.8395,0;4.2141,6.6704,0;1.7328,-.0038,0;6.5351,8.4382,0;0,-1,0;8.4386,5.9896,0;0,-3,0;0,2.0104,0;1.7388,6.0014,0;2.8129,7.4795,0;4.3442,1.4911,0;4.3368,4.5013,0;-1.3001,.2469,0;1.3068,3.2508,0;3.9072,3.2481,0;2.6025,.9962,0;-1.3012,1.7514,0;1.3058,4.7515,0;5.6153,5.3614,0;6.1126,5.8091,0;4.1452,5.6024,0;4.7247,5.2678,0;5.2512,7.744,0;4.5857,7.6741,0;4.2829,7.7385,0;3.7034,8.0731,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;6.9919,8.2348,0;6.0784,8.6416,0;6.7385,8.8949,0;-.5,-1,0;.5,-1,0;2.4783,7.8511,0;4.7776,1.7404,0;4.3435,.9911,0;

Duplicates CHEMBL5187417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.sdf

Formula	C₂₇H₂₅ClN₆
MW	468.99
InChIKey	AXQWNZMEPQAVGZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	6.51696
PSA	111.41
MR	137.999
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.21359
PM7_Total_Energy_ev	-5037.14336
PM7_Electronic_Energy_ev	-46547.66536
PM7_Dipole_Debye	5.57764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	466.73
PM7_COSMO_Volue_cubic_ang	562.83
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.6126879327709935
OPENEYE_Name	(1'~{S},3~{R})-5-[3-amino-5-[4-(cyanomethyl)-3-methyl-2-pyridyl]phenyl]-4-chloro-1'-methyl-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carbonitrile
SMILES	C(#N)C1(CCC2(C1)c3c(c(cnc3NC2)c4cc(cc(c4)N)c5c(c(ccn5)CC#N)C)Cl)C
Canonical_SMILES	N#CCc1ccnc(c1C)c1cc(N)cc(c1)c1cnc2c(c1Cl)[C@@]1(CN2)CC[C@](C1)(C)C#N
InChI	1/C27H25ClN6/c1-16-17(3-7-29)4-8-32-24(16)19-9-18(10-20(31)11-19)21-12-33-25-22(23(21)28)27(15-34-25)6-5-26(2,13-27)14-30/h4,8-12H,3,5-6,13,15,31H2,1-2H3,(H,33,34)/f/h34H
InChI_3D	1S/C27H25ClN6/c1-16-17(3-7-29)4-8-32-24(16)19-9-18(10-20(31)11-19)21-12-33-25-22(23(21)28)27(15-34-25)6-5-26(2,13-27)14-30/h4,8-12H,3,5-6,13,15,31H2,1-2H3,(H,33,34)/t26-,27-/m0/s1
AuxInfo	1/1/N:25,26,27,3,19,20,2,7,4,5,6,8,21,1,22,14,13,9,10,15,11,12,16,17,18,23,24,34,29,28,33,30,31,32/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;;d4s5;s4d6;d8s9;;s3;d13;d5s6;s11d12;s10s14;s12;;s19;;;s1s19s21;s12s20s21s22;s14;s23;s2s13;t1;t2;s7d17;s8d18;s18s22;s15;s16;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s33;/rC:7.4876,6.2986,0;0,-2,0;-.8675,.4975,0;1.7394,3.0002,0;3.4745,2.9975,0;2.6048,1.4962,0;-.8675,1.5027,0;1.7388,5.0014,0;2.6047,3.5014,0;1.735,2.0001,0;2.6048,4.5014,0;3.4709,6.0014,0;;.8675,.4975,0;3.4789,1.9924,0;3.4708,5.0014,0;.8675,1.5027,0;2.6049,6.5014,0;5.6153,5.8614,0;4.6208,5.7569,0;4.9572,7.3395,0;3.8074,7.584,0;5.8233,6.8395,0;4.2141,6.6704,0;1.7328,-.0038,0;6.5351,8.4382,0;0,-1,0;8.4386,5.9896,0;0,-3,0;0,2.0104,0;1.7388,6.0014,0;2.8129,7.4795,0;4.3442,1.4911,0;4.3368,4.5013,0;-1.3001,.2469,0;1.3068,3.2508,0;3.9072,3.2481,0;2.6025,.9962,0;-1.3012,1.7514,0;1.3058,4.7515,0;5.6153,5.3614,0;6.1126,5.8091,0;4.1452,5.6024,0;4.7247,5.2678,0;5.2512,7.744,0;4.5857,7.6741,0;4.2829,7.7385,0;3.7034,8.0731,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;6.9919,8.2348,0;6.0784,8.6416,0;6.7385,8.8949,0;-.5,-1,0;.5,-1,0;2.4783,7.8511,0;4.7776,1.7404,0;4.3435,.9911,0;
Duplicates	CHEMBL5187417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187417.sdf