CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101509_p7_t0 (1601)

Formula C₂₂H₂₃N₆O₂

MW 403.46

InChIKey ZWDOEVOQPCCHJN-CEAUPAGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 0.81968

PSA 111.65

MR 115.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.30555

PM7_Total_Energy_ev -4712.20908

PM7_Electronic_Energy_ev -42538.37735

PM7_Dipole_Debye 9.25593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.349

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 379.05

PM7_COSMO_Volue_cubic_ang 491.68

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 12.349

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -8.179

PM7_Electronigativity_ev 8.179

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 8.02110803357314

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4cccnc4O

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1cccnc1O

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/h26,29H/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:2,5,3,4,6,7,17,8,18,1,9,22,21,19,10,11,13,20,14,12,15,16,23,24,25,28,27,26,30,29/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;s13;s14;t1;s9d10;d8s15;s10s14s21;s16s18s19;s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s30;s28;/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;-1.6871,-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;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;.0638,-2.8002,0;1.7365,2.5001,0;.2734,-3.778,0;

Duplicates CHEMBL101509_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.sdf

Formula	C₂₂H₂₃N₆O₂
MW	403.46
InChIKey	ZWDOEVOQPCCHJN-CEAUPAGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	0.81968
PSA	111.65
MR	115.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.30555
PM7_Total_Energy_ev	-4712.20908
PM7_Electronic_Energy_ev	-42538.37735
PM7_Dipole_Debye	9.25593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.349
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	379.05
PM7_COSMO_Volue_cubic_ang	491.68
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	12.349
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-8.179
PM7_Electronigativity_ev	8.179
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	8.02110803357314
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-1-(2-hydroxypyridine-3-carbonyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3CCN(C3)C(=O)c4cccnc4O
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1)C(=O)c1cccnc1O
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/h26,29H/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:2,5,3,4,6,7,17,8,18,1,9,22,21,19,10,11,13,20,14,12,15,16,23,24,25,28,27,26,30,29/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;s1s3d4;s5;s6d7;d9;d12;s12;;s17;;s17s19;s13;s14;t1;s9d10;d8s15;s10s14s21;s16s18s19;s20s22;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s30;s28;/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;-1.6871,-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;-2.1194,-5.7397,0;-1.2548,-5.2373,0;-.7044,-3.9875,0;-.914,-3.0097,0;.0638,-2.8002,0;1.7365,2.5001,0;.2734,-3.778,0;
Duplicates	CHEMBL101509_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101509_p7_t0.sdf