CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104449_m2_s0_p0_t0 (4623)

Formula C₁₈H₂₀N₇O₂

MW 366.4

InChIKey OYXOVMAPRUQEMU-JDRZOUBCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.4592

PSA 110.48

MR 106.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.77263

PM7_Total_Energy_ev -4361.06374

PM7_Electronic_Energy_ev -33648.88672

PM7_Dipole_Debye 16.46295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev -5.403

PM7_COSMO_Area_square_ang 389.88

PM7_COSMO_Volue_cubic_ang 428.93

PM7_Electron_Affinity_ev 5.403

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 4.938

PM7_Global_Hardness_ev 2.469

PM7_Global_Softness_ev 0.4050222762251924

PM7_Chemical_Potential_ev -7.872

PM7_Electronigativity_ev 7.872

PM7_Back_Donation_Energy_ev -0.61725

PM7_Electrophilicity_ev 12.549287970838396

OPENEYE_Name 1,1-dimethyl-3-[(~{E})-[4-(1-methyl-3-nitro-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine

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

Canonical_SMILES CN(C(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1[N](=O)O)cccc2)C

InChI 1/C18H19N7O2/c1-22(2)18(19)21-20-12-13-7-9-14(10-8-13)16-17(25(26)27)24-11-5-4-6-15(24)23(16)3/h4-12,19H,1-3H3/p+1/fC18H20N7O2/h21H/q+1

InChI_3D 1S/C18H21N7O2/c1-22(2)18(19)21-20-12-13-7-9-14(10-8-13)16-17(25(26)27)24-11-5-4-6-15(24)23(16)3/h4-12H,1-3H3,(H2,19,21)(H,26,27)/b20-12+

AuxInfo 1/5/N:17,18,16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,19,20,23,24,22,21,25,26,27/E:(1,2)(7,8)(9,10)(26,27)/F:m/E:m/CRV:24.5,25.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;;;w15;w14;d10s12d13;d11s12s16;s15s20;s15s17s18;s13;s25;d25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;/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;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.796,2.0947,0;3.0029,1.262,0;9.296,2.9609,0;9.2961,1.2288,0;7.296,2.9607,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;7.2961,1.2287,0;8.796,2.0948,0;3.2345,-2.9828,0;4.2126,-3.1907,0;2.5653,-3.7259,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.863,3.2108,0;9.729,2.7109,0;9.546,3.3939,0;9.7291,1.4788,0;8.8631,.9788,0;9.5461,.7958,0;6.796,2.9607,0;6.7961,1.2287,0;

Duplicates CHEMBL104449_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.sdf

Formula	C₁₈H₂₀N₇O₂
MW	366.4
InChIKey	OYXOVMAPRUQEMU-JDRZOUBCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.4592
PSA	110.48
MR	106.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.77263
PM7_Total_Energy_ev	-4361.06374
PM7_Electronic_Energy_ev	-33648.88672
PM7_Dipole_Debye	16.46295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	-5.403
PM7_COSMO_Area_square_ang	389.88
PM7_COSMO_Volue_cubic_ang	428.93
PM7_Electron_Affinity_ev	5.403
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	4.938
PM7_Global_Hardness_ev	2.469
PM7_Global_Softness_ev	0.4050222762251924
PM7_Chemical_Potential_ev	-7.872
PM7_Electronigativity_ev	7.872
PM7_Back_Donation_Energy_ev	-0.61725
PM7_Electrophilicity_ev	12.549287970838396
OPENEYE_Name	1,1-dimethyl-3-[(~{E})-[4-(1-methyl-3-nitro-imidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2[N+](=O)[O-])C)C=NNC(=N)N(C)C
Canonical_SMILES	CN(C(=N)N/N=C/c1ccc(cc1)c1n(C)c2n(c1[N](=O)O)cccc2)C
InChI	1/C18H19N7O2/c1-22(2)18(19)21-20-12-13-7-9-14(10-8-13)16-17(25(26)27)24-11-5-4-6-15(24)23(16)3/h4-12,19H,1-3H3/p+1/fC18H20N7O2/h21H/q+1
InChI_3D	1S/C18H21N7O2/c1-22(2)18(19)21-20-12-13-7-9-14(10-8-13)16-17(25(26)27)24-11-5-4-6-15(24)23(16)3/h4-12H,1-3H3,(H2,19,21)(H,26,27)/b20-12+
AuxInfo	1/5/N:17,18,16,7,8,9,3,4,1,2,10,14,6,5,12,11,13,15,19,20,23,24,22,21,25,26,27/E:(1,2)(7,8)(9,10)(26,27)/F:m/E:m/CRV:24.5,25.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNN+O-OHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;d9;s11;s6;;;;;w15;w14;d10s12d13;d11s12s16;s15s20;s15s17s18;s13;s25;d25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s23;/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;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.796,2.0947,0;3.0029,1.262,0;9.296,2.9609,0;9.2961,1.2288,0;7.296,2.9607,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;7.2961,1.2287,0;8.796,2.0948,0;3.2345,-2.9828,0;4.2126,-3.1907,0;2.5653,-3.7259,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.5462,-.9364,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.863,3.2108,0;9.729,2.7109,0;9.546,3.3939,0;9.7291,1.4788,0;8.8631,.9788,0;9.5461,.7958,0;6.796,2.9607,0;6.7961,1.2287,0;
Duplicates	CHEMBL104449_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104449_m2_s0_p0_t0.sdf