CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101106_p7 (1176)

Formula C₂₃H₂₅N₆O₂

MW 417.49

InChIKey QHAPPAYFFDEACJ-DKKORQMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.12268

PSA 100.65

MR 119.644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.7406

PM7_Total_Energy_ev -4861.88332

PM7_Electronic_Energy_ev -47460.08923

PM7_Dipole_Debye 12.01599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.566

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 363.14

PM7_COSMO_Volue_cubic_ang 513.64

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 12.566

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -8.1535

PM7_Electronigativity_ev 8.1535

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 7.5330948725212465

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4cccnc4OC

Canonical_SMILES COc1ncccc1C(=O)N1CC[C@@H](C1)[NH2+]Cc1cncn1Cc1ccc(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/p+1/fC23H25N6O2/h27H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.328,-8.9559,0;-.8675,.4975,0;-1.1745,-8.097,0;.3256,-7.2253,0;;-1.6796,-7.2279,0;-.1795,-6.3562,0;-.8675,1.5027,0;-2.5292,-3.038,0;-3.1885,-4.5198,0;-.1745,-8.0913,0;.8675,.4975,0;-1.1846,-6.3531,0;-1.787,-3.7082,0;.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;1.7379,3.0001,0;-1.6871,-5.4885,0;-.8092,-3.4986,0;.8304,-9.8205,0;-3.3958,-3.5399,0;0,2.0104,0;-2.1895,-4.6239,0;2.3803,-1.3797,0;.1686,-3.2891,0;3.2485,.119,0;1.735,2.0001,0;-1.3001,.2469,0;-1.4226,-8.5311,0;.8256,-7.2246,0;0,-.5,0;-2.1796,-7.2308,0;.0706,-5.9232,0;-1.3012,1.7514,0;-2.477,-2.5408,0;-3.5231,-4.8914,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;.0638,-2.8002,0;.2734,-3.778,0;

Duplicates CHEMBL101106_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.sdf

Formula	C₂₃H₂₅N₆O₂
MW	417.49
InChIKey	QHAPPAYFFDEACJ-DKKORQMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.12268
PSA	100.65
MR	119.644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.7406
PM7_Total_Energy_ev	-4861.88332
PM7_Electronic_Energy_ev	-47460.08923
PM7_Dipole_Debye	12.01599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.566
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	363.14
PM7_COSMO_Volue_cubic_ang	513.64
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	12.566
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-8.1535
PM7_Electronigativity_ev	8.1535
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	7.5330948725212465
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4cccnc4OC
Canonical_SMILES	COc1ncccc1C(=O)N1CC[C@@H](C1)[NH2+]Cc1cncn1Cc1ccc(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/p+1/fC23H25N6O2/h27H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.328,-8.9559,0;-.8675,.4975,0;-1.1745,-8.097,0;.3256,-7.2253,0;;-1.6796,-7.2279,0;-.1795,-6.3562,0;-.8675,1.5027,0;-2.5292,-3.038,0;-3.1885,-4.5198,0;-.1745,-8.0913,0;.8675,.4975,0;-1.1846,-6.3531,0;-1.787,-3.7082,0;.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;1.7379,3.0001,0;-1.6871,-5.4885,0;-.8092,-3.4986,0;.8304,-9.8205,0;-3.3958,-3.5399,0;0,2.0104,0;-2.1895,-4.6239,0;2.3803,-1.3797,0;.1686,-3.2891,0;3.2485,.119,0;1.735,2.0001,0;-1.3001,.2469,0;-1.4226,-8.5311,0;.8256,-7.2246,0;0,-.5,0;-2.1796,-7.2308,0;.0706,-5.9232,0;-1.3012,1.7514,0;-2.477,-2.5408,0;-3.5231,-4.8914,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;.0638,-2.8002,0;.2734,-3.778,0;
Duplicates	CHEMBL101106_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101106_p7.sdf