CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102031_p0 (2190)

Formula C₂₁H₂₀N₆O

MW 372.43

InChIKey SXHQWPNCWHXRFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 1.7

logP 2.54908

PSA 86.84

MR 107.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.31886

PM7_Total_Energy_ev -4259.56644

PM7_Electronic_Energy_ev -36028.36651

PM7_Dipole_Debye 6.91922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 374.65

PM7_COSMO_Volue_cubic_ang 455.83

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.9450762589928057

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4ccccn4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1=O)c1ccccn1

InChI 1/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2

InChI_3D 1S/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2/t19-/m0/s1

AuxInfo 1/0/N:2,3,8,4,5,6,7,17,9,18,1,10,21,20,11,12,13,14,19,15,16,22,23,24,27,25,26,28/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;;s1s4d5;s6d7;d10;d8;;;s17;s16s17;s13;s14;t1;s10d11;d9s15;s11s14s20;s15s16s18;s19s21;d16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/rC:7.9789,8.0072,0;;-.8675,.4975,0;8.6785,6.4243,0;6.9537,6.6129,0;8.5692,5.4251,0;6.8445,5.6137,0;.8675,.4975,0;-.8675,1.5027,0;6.7665,1.5485,0;8.1765,2.3499,0;7.8702,7.0132,0;7.6516,5.0147,0;6.5668,2.5284,0;.8675,1.5027,0;2.6485,1.5923,0;2.826,3.2002,0;1.8449,2.9987,0;3.3228,2.3306,0;7.5429,4.0206,0;5.6554,2.94,0;8.0876,9.0013,0;7.7618,1.4381,0;0,2.0104,0;7.4342,3.0265,0;1.735,2.0001,0;4.7441,3.3517,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;9.1358,6.6264,0;6.5509,6.9091,0;8.9733,5.1307,0;6.3862,5.4136,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4293,1.1793,0;8.6663,2.4504,0;2.6744,3.6766,0;3.2838,3.4011,0;1.3449,3.0015,0;1.7957,3.4963,0;3.6551,1.957,0;8.0399,3.9662,0;7.0459,4.075,0;5.8613,3.3957,0;5.4496,2.4844,0;4.6945,3.8492,0;

Duplicates CHEMBL102031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.sdf

Formula	C₂₁H₂₀N₆O
MW	372.43
InChIKey	SXHQWPNCWHXRFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	1.7
logP	2.54908
PSA	86.84
MR	107.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.31886
PM7_Total_Energy_ev	-4259.56644
PM7_Electronic_Energy_ev	-36028.36651
PM7_Dipole_Debye	6.91922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	374.65
PM7_COSMO_Volue_cubic_ang	455.83
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.9450762589928057
OPENEYE_Name	4-[[5-[[[(3~{S})-2-oxo-1-(2-pyridyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4ccccn4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@H]1CCN(C1=O)c1ccccn1
InChI	1/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2
InChI_3D	1S/C21H20N6O/c22-11-16-4-6-17(7-5-16)14-26-15-23-12-18(26)13-25-19-8-10-27(21(19)28)20-3-1-2-9-24-20/h1-7,9,12,15,19,25H,8,10,13-14H2/t19-/m0/s1
AuxInfo	1/0/N:2,3,8,4,5,6,7,17,9,18,1,10,21,20,11,12,13,14,19,15,16,22,23,24,27,25,26,28/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;;s1s4d5;s6d7;d10;d8;;;s17;s16s17;s13;s14;t1;s10d11;d9s15;s11s14s20;s15s16s18;s19s21;d16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/rC:7.9789,8.0072,0;;-.8675,.4975,0;8.6785,6.4243,0;6.9537,6.6129,0;8.5692,5.4251,0;6.8445,5.6137,0;.8675,.4975,0;-.8675,1.5027,0;6.7665,1.5485,0;8.1765,2.3499,0;7.8702,7.0132,0;7.6516,5.0147,0;6.5668,2.5284,0;.8675,1.5027,0;2.6485,1.5923,0;2.826,3.2002,0;1.8449,2.9987,0;3.3228,2.3306,0;7.5429,4.0206,0;5.6554,2.94,0;8.0876,9.0013,0;7.7618,1.4381,0;0,2.0104,0;7.4342,3.0265,0;1.735,2.0001,0;4.7441,3.3517,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;9.1358,6.6264,0;6.5509,6.9091,0;8.9733,5.1307,0;6.3862,5.4136,0;1.3001,.2469,0;-1.3012,1.7514,0;6.4293,1.1793,0;8.6663,2.4504,0;2.6744,3.6766,0;3.2838,3.4011,0;1.3449,3.0015,0;1.7957,3.4963,0;3.6551,1.957,0;8.0399,3.9662,0;7.0459,4.075,0;5.8613,3.3957,0;5.4496,2.4844,0;4.6945,3.8492,0;
Duplicates	CHEMBL102031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p0.sdf