CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102031_p7 (2191)

Formula C₂₁H₂₁N₆O

MW 373.44

InChIKey SXHQWPNCWHXRFZ-QJOHVRRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.13198

PSA 91.42

MR 108.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.04259

PM7_Total_Energy_ev -4266.67458

PM7_Electronic_Energy_ev -36633.49929

PM7_Dipole_Debye 9.86895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 373.42

PM7_COSMO_Volue_cubic_ang 458.42

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -8.0875

PM7_Electronigativity_ev 8.0875

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 8.106042415417027

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4ccccn4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][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/p+1/fC21H21N6O/h25H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:9.337,3.956,0;;-.8675,.4975,0;9.3307,2.2254,0;7.8326,3.1005,0;8.8237,1.3574,0;7.3256,2.2325,0;.8675,.4975,0;-.8675,1.5027,0;5.5977,-1.4479,0;7.2119,-1.2908,0;8.8326,3.0925,0;7.8186,1.3566,0;5.8147,-.4717,0;.8675,1.5027,0;2.6485,1.5923,0;2.826,3.2002,0;1.8449,2.9987,0;3.3228,2.3306,0;7.3142,.4931,0;5.1502,.2756,0;9.8414,4.8195,0;6.4616,-1.9544,0;0,2.0104,0;6.8098,-.3704,0;1.735,2.0001,0;4.4857,1.0229,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;9.8307,2.2235,0;7.5854,3.5351,0;9.0728,.9239,0;6.8256,2.2366,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1393,-1.6477,0;7.7001,-1.3986,0;2.6744,3.6766,0;3.2838,3.4011,0;1.3449,3.0015,0;1.7957,3.4963,0;3.7289,2.6224,0;7.7459,.2409,0;6.8824,.7453,0;4.7765,-.0567,0;5.5238,.6078,0;4.8593,1.3551,0;4.112,.6906,0;

Duplicates CHEMBL102031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.sdf

Formula	C₂₁H₂₁N₆O
MW	373.44
InChIKey	SXHQWPNCWHXRFZ-QJOHVRRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.13198
PSA	91.42
MR	108.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.04259
PM7_Total_Energy_ev	-4266.67458
PM7_Electronic_Energy_ev	-36633.49929
PM7_Dipole_Debye	9.86895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	373.42
PM7_COSMO_Volue_cubic_ang	458.42
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-8.0875
PM7_Electronigativity_ev	8.0875
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	8.106042415417027
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-2-oxo-1-(2-pyridyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4ccccn4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][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/p+1/fC21H21N6O/h25H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:9.337,3.956,0;;-.8675,.4975,0;9.3307,2.2254,0;7.8326,3.1005,0;8.8237,1.3574,0;7.3256,2.2325,0;.8675,.4975,0;-.8675,1.5027,0;5.5977,-1.4479,0;7.2119,-1.2908,0;8.8326,3.0925,0;7.8186,1.3566,0;5.8147,-.4717,0;.8675,1.5027,0;2.6485,1.5923,0;2.826,3.2002,0;1.8449,2.9987,0;3.3228,2.3306,0;7.3142,.4931,0;5.1502,.2756,0;9.8414,4.8195,0;6.4616,-1.9544,0;0,2.0104,0;6.8098,-.3704,0;1.735,2.0001,0;4.4857,1.0229,0;2.8524,.6133,0;0,-.5,0;-1.3001,.2469,0;9.8307,2.2235,0;7.5854,3.5351,0;9.0728,.9239,0;6.8256,2.2366,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1393,-1.6477,0;7.7001,-1.3986,0;2.6744,3.6766,0;3.2838,3.4011,0;1.3449,3.0015,0;1.7957,3.4963,0;3.7289,2.6224,0;7.7459,.2409,0;6.8824,.7453,0;4.7765,-.0567,0;5.5238,.6078,0;4.8593,1.3551,0;4.112,.6906,0;
Duplicates	CHEMBL102031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102031_p7.sdf