CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105640_m2_s0_p0_t0 (5848)

Formula C₂₁H₂₆N₇O

MW 392.48

InChIKey ZEBCPSYIRLWBDX-PPZVGSIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.0488

PSA 82.08

MR 119.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.32072

PM7_Total_Energy_ev -4518.01442

PM7_Electronic_Energy_ev -35952.70035

PM7_Dipole_Debye 25.24386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev -4.929

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 478.57

PM7_Electron_Affinity_ev 4.929

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 5.591

PM7_Global_Hardness_ev 2.7955

PM7_Global_Softness_ev 0.3577177606868181

PM7_Chemical_Potential_ev -7.7245

PM7_Electronigativity_ev 7.7245

PM7_Back_Donation_Energy_ev -0.698875

PM7_Electrophilicity_ev 10.672133831157216

OPENEYE_Name 1-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-3-morpholino-guanidine

SMILES c1cc(ccc1C2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)NN4CCOCC4

Canonical_SMILES N=C(NN1CCOCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)ccc(c2)C

InChI 1/C21H25N7O/c1-16-3-8-20-26(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)25-28-9-11-29-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H2,22,25)/p+1/fC21H26N7O/h22,24-25H/q+1

InChI_3D 1S/C21H26N7O/c1-16-3-8-20-26(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)25-28-9-11-29-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H3,22,24,25)/b23-13+

AuxInfo 1/5/N:20,21,7,3,4,1,2,8,16,17,18,19,14,10,9,12,6,5,11,13,15,22,23,27,28,26,25,24,29/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/CRV:27.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;d7s10;d8;s6;;;;s16;s17;s12;;w15;w14;s16s17;d9d10s13;d11s13s21;s15s23;s15s24;s18s19;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;10.2935,2.9595,0;11.7961,2.0921,0;10.796,3.83,0;12.2986,2.9626,0;-.8653,-1.507,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.796,2.0949,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;10.2961,1.2289,0;11.8011,3.836,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;.8677,-2.0037,0;7.5462,-.9364,0;9.9111,2.6373,0;9.9101,3.2805,0;12.2658,1.9206,0;11.7083,1.5998,0;10.3258,4.0001,0;10.8809,4.3228,0;12.6829,3.2825,0;12.681,2.6405,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;10.5461,.7959,0;

Duplicates CHEMBL105640_m2_s0_p0_t0;CHEMBL1626727_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₆N₇O
MW	392.48
InChIKey	ZEBCPSYIRLWBDX-PPZVGSIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.0488
PSA	82.08
MR	119.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.32072
PM7_Total_Energy_ev	-4518.01442
PM7_Electronic_Energy_ev	-35952.70035
PM7_Dipole_Debye	25.24386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	-4.929
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	478.57
PM7_Electron_Affinity_ev	4.929
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	5.591
PM7_Global_Hardness_ev	2.7955
PM7_Global_Softness_ev	0.3577177606868181
PM7_Chemical_Potential_ev	-7.7245
PM7_Electronigativity_ev	7.7245
PM7_Back_Donation_Energy_ev	-0.698875
PM7_Electrophilicity_ev	10.672133831157216
OPENEYE_Name	1-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-3-morpholino-guanidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)NN4CCOCC4
Canonical_SMILES	N=C(NN1CCOCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)ccc(c2)C
InChI	1/C21H25N7O/c1-16-3-8-20-26(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)25-28-9-11-29-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H2,22,25)/p+1/fC21H26N7O/h22,24-25H/q+1
InChI_3D	1S/C21H26N7O/c1-16-3-8-20-26(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)25-28-9-11-29-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H3,22,24,25)/b23-13+
AuxInfo	1/5/N:20,21,7,3,4,1,2,8,16,17,18,19,14,10,9,12,6,5,11,13,15,22,23,27,28,26,25,24,29/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/CRV:27.5/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;d7s10;d8;s6;;;;s16;s17;s12;;w15;w14;s16s17;d9d10s13;d11s13s21;s15s23;s15s24;s18s19;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;10.2935,2.9595,0;11.7961,2.0921,0;10.796,3.83,0;12.2986,2.9626,0;-.8653,-1.507,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.796,2.0949,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;10.2961,1.2289,0;11.8011,3.836,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;.8677,-2.0037,0;7.5462,-.9364,0;9.9111,2.6373,0;9.9101,3.2805,0;12.2658,1.9206,0;11.7083,1.5998,0;10.3258,4.0001,0;10.8809,4.3228,0;12.6829,3.2825,0;12.681,2.6405,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;10.5461,.7959,0;
Duplicates	CHEMBL105640_m2_s0_p0_t0;CHEMBL1626727_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105640_m2_s0_p0_t0.sdf