CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101509_p0_t1 (1600)

Formula C₂₂H₂₃N₆O₂

MW 403.46

InChIKey ZWDOEVOQPCCHJN-KLXAQVKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.40738

PSA 111.39

MR 115.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.35595

PM7_Total_Energy_ev -4712.81098

PM7_Electronic_Energy_ev -44392.4367

PM7_Dipole_Debye 8.95807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.578

PM7_LUMO_Energy_ev -3.698

PM7_COSMO_Area_square_ang 357.63

PM7_COSMO_Volue_cubic_ang 489.15

PM7_Electron_Affinity_ev 3.698

PM7_Ionization_Energy_ev 12.578

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -8.138

PM7_Electronigativity_ev 8.138

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 7.4580004504504505

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4ccc[nH]c4=O

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1ccc[nH]c1=O

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)/p+1/fC22H23N6O2/h25-26H/q+1

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)/p+1/t18-/m0/s1

AuxInfo 1/1/N:11,12,2,3,4,5,17,13,18,1,6,22,21,19,7,8,9,20,10,14,15,16,23,24,26,28,27,25,29,30/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6;;s11;d11;d12;s14;s14;;s17;;s17s19;s9;s10;t1;s6d7;s7s10s21;s13s15;s16s18s19;s20s22;d15;d16;s2;s3;s4;s5;s6;s7;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s26;s28;s28;/rC:.328,-8.9559,0;-1.1745,-8.097,0;.3256,-7.2253,0;-1.6796,-7.2279,0;-.1795,-6.3562,0;-2.5292,-3.038,0;-3.1885,-4.5198,0;-.1745,-8.0913,0;-1.1846,-6.3531,0;-1.787,-3.7082,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3818,-.3797,0;2.8812,-2.9223,0;3.1877,-1.9704,0;1.5679,-1.9706,0;1.8797,-2.9223,0;-1.6871,-5.4885,0;-.8092,-3.4986,0;.8304,-9.8205,0;-3.3958,-3.5399,0;-2.1895,-4.6239,0;0,2.0104,0;2.3803,-1.3797,0;.1686,-3.2891,0;1.735,2.0001,0;3.2485,.119,0;-1.4226,-8.5311,0;.8256,-7.2246,0;-2.1796,-7.2308,0;.0706,-5.9232,0;-2.477,-2.5408,0;-3.5231,-4.8914,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.8295,-3.4196,0;3.3705,-3.0253,0;3.6446,-2.1735,0;3.4383,-1.5378,0;1.3174,-1.5378,0;1.1115,-2.1748,0;1.9324,-3.4195,0;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;0,2.5104,0;.0638,-2.8002,0;.2734,-3.778,0;

Duplicates CHEMBL101509_p0_t1;CHEMBL101509_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.sdf

Formula	C₂₂H₂₃N₆O₂
MW	403.46
InChIKey	ZWDOEVOQPCCHJN-KLXAQVKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.40738
PSA	111.39
MR	115.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.35595
PM7_Total_Energy_ev	-4712.81098
PM7_Electronic_Energy_ev	-44392.4367
PM7_Dipole_Debye	8.95807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.578
PM7_LUMO_Energy_ev	-3.698
PM7_COSMO_Area_square_ang	357.63
PM7_COSMO_Volue_cubic_ang	489.15
PM7_Electron_Affinity_ev	3.698
PM7_Ionization_Energy_ev	12.578
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-8.138
PM7_Electronigativity_ev	8.138
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	7.4580004504504505
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-1-(2-oxo-1~{H}-pyridine-3-carbonyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4ccc[nH]c4=O
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1ccc[nH]c1=O
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)/p+1/fC22H23N6O2/h25-26H/q+1
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)/p+1/t18-/m0/s1
AuxInfo	1/1/N:11,12,2,3,4,5,17,13,18,1,6,22,21,19,7,8,9,20,10,14,15,16,23,24,26,28,27,25,29,30/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;d6;;s11;d11;d12;s14;s14;;s17;;s17s19;s9;s10;t1;s6d7;s7s10s21;s13s15;s16s18s19;s20s22;d15;d16;s2;s3;s4;s5;s6;s7;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s26;s28;s28;/rC:.328,-8.9559,0;-1.1745,-8.097,0;.3256,-7.2253,0;-1.6796,-7.2279,0;-.1795,-6.3562,0;-2.5292,-3.038,0;-3.1885,-4.5198,0;-.1745,-8.0913,0;-1.1846,-6.3531,0;-1.787,-3.7082,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.3818,-.3797,0;2.8812,-2.9223,0;3.1877,-1.9704,0;1.5679,-1.9706,0;1.8797,-2.9223,0;-1.6871,-5.4885,0;-.8092,-3.4986,0;.8304,-9.8205,0;-3.3958,-3.5399,0;-2.1895,-4.6239,0;0,2.0104,0;2.3803,-1.3797,0;.1686,-3.2891,0;1.735,2.0001,0;3.2485,.119,0;-1.4226,-8.5311,0;.8256,-7.2246,0;-2.1796,-7.2308,0;.0706,-5.9232,0;-2.477,-2.5408,0;-3.5231,-4.8914,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.8295,-3.4196,0;3.3705,-3.0253,0;3.6446,-2.1735,0;3.4383,-1.5378,0;1.3174,-1.5378,0;1.1115,-2.1748,0;1.9324,-3.4195,0;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;0,2.5104,0;.0638,-2.8002,0;.2734,-3.778,0;
Duplicates	CHEMBL101509_p0_t1;CHEMBL101509_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p0_t1.sdf