CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101509_p0_t0 (1599)

Formula C₂₂H₂₂N₆O₂

MW 402.46

InChIKey ZWDOEVOQPCCHJN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.23678

PSA 107.07

MR 113.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.73901

PM7_Total_Energy_ev -4705.04248

PM7_Electronic_Energy_ev -41913.77815

PM7_Dipole_Debye 3.40311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 377.78

PM7_COSMO_Volue_cubic_ang 490.21

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.969789801582615

OPENEYE_Name 4-[[5-[[[(3~{S})-1-(2-hydroxypyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4cccnc4O

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1)C(=O)c1cccnc1O

InChI 1/C22H22N6O2/c23-10-16-3-5-17(6-4-16)13-28-15-24-11-19(28)12-26-18-7-9-27(14-18)22(30)20-2-1-8-25-21(20)29/h1-6,8,11,15,18,26H,7,9,12-14H2,(H,25,29)/f/h29H

InChI_3D 1S/C22H22N6O2/c23-10-16-3-5-17(6-4-16)13-28-15-24-11-19(28)12-26-18-7-9-27(14-18)22(30)20-2-1-8-25-21(20)29/h1-6,8,11,15,18,26H,7,9,12-14H2,(H,25,29)/t18-/m0/s1

AuxInfo 1/1/N:2,5,3,4,6,7,17,8,18,1,9,22,21,19,10,11,13,20,14,12,15,16,23,24,25,28,27,26,30,29/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;s13;s14;t1;s9d10;d8s15;s10s14s21;s16s18s19;s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s30;/rC:10.2102,-2.5799,0;-.8675,.4975,0;9.5032,-4.1595,0;8.4882,-2.7524,0;;8.6879,-4.7476,0;7.673,-3.3404,0;-.8675,1.5027,0;4.6018,-6.0049,0;6.1412,-6.5154,0;9.3992,-3.1649,0;.8675,.4975,0;7.7687,-4.341,0;5.1958,-5.2004,0;.8675,1.5027,0;2.3818,-.3797,0;1.8749,-2.9208,0;1.5713,-1.9681,0;3.1911,-1.9729,0;2.8764,-2.9238,0;6.9576,-4.926,0;4.8911,-4.2479,0;11.0213,-1.9949,0;5.1864,-6.818,0;0,2.0104,0;6.1466,-5.511,0;2.3803,-1.3797,0;4.5865,-3.2955,0;3.2485,.119,0;1.735,2.0001,0;-1.3001,.2469,0;9.9596,-4.3638,0;8.4384,-2.2549,0;0,-.5,0;8.74,-5.2448,0;7.2175,-3.1341,0;-1.3012,1.7514,0;4.1019,-6.0018,0;6.5439,-6.8118,0;1.9253,-3.4183,0;1.3854,-3.0224,0;1.1138,-2.1698,0;1.3219,-1.5347,0;3.4428,-1.5409,0;3.6469,-2.1784,0;2.8223,-3.4208,0;7.2501,-5.3315,0;6.6652,-4.5205,0;5.3674,-4.0956,0;4.4149,-4.4003,0;4.9228,-2.9254,0;1.7365,2.5001,0;

Duplicates CHEMBL101509_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.sdf

Formula	C₂₂H₂₂N₆O₂
MW	402.46
InChIKey	ZWDOEVOQPCCHJN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.23678
PSA	107.07
MR	113.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.73901
PM7_Total_Energy_ev	-4705.04248
PM7_Electronic_Energy_ev	-41913.77815
PM7_Dipole_Debye	3.40311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	377.78
PM7_COSMO_Volue_cubic_ang	490.21
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.969789801582615
OPENEYE_Name	4-[[5-[[[(3~{S})-1-(2-hydroxypyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4cccnc4O
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1)C(=O)c1cccnc1O
InChI	1/C22H22N6O2/c23-10-16-3-5-17(6-4-16)13-28-15-24-11-19(28)12-26-18-7-9-27(14-18)22(30)20-2-1-8-25-21(20)29/h1-6,8,11,15,18,26H,7,9,12-14H2,(H,25,29)/f/h29H
InChI_3D	1S/C22H22N6O2/c23-10-16-3-5-17(6-4-16)13-28-15-24-11-19(28)12-26-18-7-9-27(14-18)22(30)20-2-1-8-25-21(20)29/h1-6,8,11,15,18,26H,7,9,12-14H2,(H,25,29)/t18-/m0/s1
AuxInfo	1/1/N:2,5,3,4,6,7,17,8,18,1,9,22,21,19,10,11,13,20,14,12,15,16,23,24,25,28,27,26,30,29/E:(3,4)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;s13;s14;t1;s9d10;d8s15;s10s14s21;s16s18s19;s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s30;/rC:10.2102,-2.5799,0;-.8675,.4975,0;9.5032,-4.1595,0;8.4882,-2.7524,0;;8.6879,-4.7476,0;7.673,-3.3404,0;-.8675,1.5027,0;4.6018,-6.0049,0;6.1412,-6.5154,0;9.3992,-3.1649,0;.8675,.4975,0;7.7687,-4.341,0;5.1958,-5.2004,0;.8675,1.5027,0;2.3818,-.3797,0;1.8749,-2.9208,0;1.5713,-1.9681,0;3.1911,-1.9729,0;2.8764,-2.9238,0;6.9576,-4.926,0;4.8911,-4.2479,0;11.0213,-1.9949,0;5.1864,-6.818,0;0,2.0104,0;6.1466,-5.511,0;2.3803,-1.3797,0;4.5865,-3.2955,0;3.2485,.119,0;1.735,2.0001,0;-1.3001,.2469,0;9.9596,-4.3638,0;8.4384,-2.2549,0;0,-.5,0;8.74,-5.2448,0;7.2175,-3.1341,0;-1.3012,1.7514,0;4.1019,-6.0018,0;6.5439,-6.8118,0;1.9253,-3.4183,0;1.3854,-3.0224,0;1.1138,-2.1698,0;1.3219,-1.5347,0;3.4428,-1.5409,0;3.6469,-2.1784,0;2.8223,-3.4208,0;7.2501,-5.3315,0;6.6652,-4.5205,0;5.3674,-4.0956,0;4.4149,-4.4003,0;4.9228,-2.9254,0;1.7365,2.5001,0;
Duplicates	CHEMBL101509_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t0.sdf