CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101106_p0 (1175)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey QHAPPAYFFDEACJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.53978

PSA 96.07

MR 118.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.28402

PM7_Total_Energy_ev -4854.63278

PM7_Electronic_Energy_ev -44115.72089

PM7_Dipole_Debye 2.46343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 397.98

PM7_COSMO_Volue_cubic_ang 520.3

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.0363235082674334

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4cccnc4OC

Canonical_SMILES COc1ncccc1C(=O)N1CC[C@@H](C1)NCc1cncn1Cc1ccc(cc1)C#N

InChI 1/C23H24N6O2/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3

InChI_3D 1S/C23H24N6O2/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:21,2,5,3,4,6,7,17,8,18,1,9,23,22,19,10,11,13,20,14,12,15,16,24,25,26,29,28,27,30,31/E:(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;;s13;s14;t1;s9d10;d8s15;s10s14s22;s16s18s19;s20s23;d16;s15s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s29;/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;1.7379,3.0001,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;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;

Duplicates CHEMBL101106_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	QHAPPAYFFDEACJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.53978
PSA	96.07
MR	118.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.28402
PM7_Total_Energy_ev	-4854.63278
PM7_Electronic_Energy_ev	-44115.72089
PM7_Dipole_Debye	2.46343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	397.98
PM7_COSMO_Volue_cubic_ang	520.3
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.0363235082674334
OPENEYE_Name	4-[[5-[[[(3~{S})-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3CCN(C3)C(=O)c4cccnc4OC
Canonical_SMILES	COc1ncccc1C(=O)N1CC[C@@H](C1)NCc1cncn1Cc1ccc(cc1)C#N
InChI	1/C23H24N6O2/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3
InChI_3D	1S/C23H24N6O2/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:21,2,5,3,4,6,7,17,8,18,1,9,23,22,19,10,11,13,20,14,12,15,16,24,25,26,29,28,27,30,31/E:(4,5)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;;s13;s14;t1;s9d10;d8s15;s10s14s22;s16s18s19;s20s23;d16;s15s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s29;/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;1.7379,3.0001,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;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;
Duplicates	CHEMBL101106_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p0.sdf