CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104890_m2_s0_p0_t0 (5080)

Formula C₂₁H₂₆N₇

MW 376.48

InChIKey PSIJOTZDNGHRNN-WZWAYLCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 2.698

PSA 64.06

MR 121.885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.02247

PM7_Total_Energy_ev -4223.25677

PM7_Electronic_Energy_ev -34254.88118

PM7_Dipole_Debye 24.555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -4.555

PM7_COSMO_Area_square_ang 420.67

PM7_COSMO_Volue_cubic_ang 471.35

PM7_Electron_Affinity_ev 4.555

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 5.601

PM7_Global_Hardness_ev 2.8005

PM7_Global_Softness_ev 0.35707909301910373

PM7_Chemical_Potential_ev -7.3555

PM7_Electronigativity_ev 7.3555

PM7_Back_Donation_Energy_ev -0.700125

PM7_Electrophilicity_ev 9.659592974468845

OPENEYE_Name 4-methyl-~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]piperazine-1-carboxamidine

SMILES c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=NNC(=N)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C21H25N7/c1-25-11-13-27(14-12-25)21(22)24-23-15-17-6-8-18(9-7-17)19-16-28-10-4-3-5-20(28)26(19)2/h3-10,15-16,22H,11-14H2,1-2H3/p+1/fC21H26N7/h24H/q+1

InChI_3D 1S/C21H26N7/c1-25-11-13-27(14-12-25)21(22)24-23-15-17-6-8-18(9-7-17)19-16-28-10-4-3-5-20(28)26(19)2/h3-10,15-16H,11-14H2,1-2H3,(H2,22,24)/b23-15+

AuxInfo 1/5/N:20,21,7,9,8,3,4,1,2,10,18,19,16,17,14,11,6,5,12,13,15,22,23,28,25,27,24,26/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;s16;s17;;;w15;w14;s15s16s17;s18s19s20;s10d11d13;d12s13s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;9.2984,2.9595,0;7.7961,2.092,0;8.7958,3.8299,0;7.2935,2.9624,0;7.2908,4.7016,0;3.2346,1.9753,0;10.2961,1.2289,0;7.7961,.3627,0;8.796,2.0948,0;7.7908,3.8356,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;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;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;9.6808,2.6374,0;9.6817,3.2805,0;7.3264,1.9205,0;7.8838,1.5997,0;9.266,4,0;8.7108,4.3226,0;6.9092,3.2823,0;6.9111,2.6402,0;7.7238,4.9516,0;6.8578,4.4516,0;7.0408,5.1346,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;10.5461,.7959,0;9.0462,-.0703,0;

Duplicates CHEMBL104890_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₆N₇
MW	376.48
InChIKey	PSIJOTZDNGHRNN-WZWAYLCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	2.698
PSA	64.06
MR	121.885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.02247
PM7_Total_Energy_ev	-4223.25677
PM7_Electronic_Energy_ev	-34254.88118
PM7_Dipole_Debye	24.555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-4.555
PM7_COSMO_Area_square_ang	420.67
PM7_COSMO_Volue_cubic_ang	471.35
PM7_Electron_Affinity_ev	4.555
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	5.601
PM7_Global_Hardness_ev	2.8005
PM7_Global_Softness_ev	0.35707909301910373
PM7_Chemical_Potential_ev	-7.3555
PM7_Electronigativity_ev	7.3555
PM7_Back_Donation_Energy_ev	-0.700125
PM7_Electrophilicity_ev	9.659592974468845
OPENEYE_Name	4-methyl-~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]piperazine-1-carboxamidine
SMILES	c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=NNC(=N)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C21H25N7/c1-25-11-13-27(14-12-25)21(22)24-23-15-17-6-8-18(9-7-17)19-16-28-10-4-3-5-20(28)26(19)2/h3-10,15-16,22H,11-14H2,1-2H3/p+1/fC21H26N7/h24H/q+1
InChI_3D	1S/C21H26N7/c1-25-11-13-27(14-12-25)21(22)24-23-15-17-6-8-18(9-7-17)19-16-28-10-4-3-5-20(28)26(19)2/h3-10,15-16H,11-14H2,1-2H3,(H2,22,24)/b23-15+
AuxInfo	1/5/N:20,21,7,9,8,3,4,1,2,10,18,19,16,17,14,11,6,5,12,13,15,22,23,28,25,27,24,26/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;s16;s17;;;w15;w14;s15s16s17;s18s19s20;s10d11d13;d12s13s21;s15s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;9.2984,2.9595,0;7.7961,2.092,0;8.7958,3.8299,0;7.2935,2.9624,0;7.2908,4.7016,0;3.2346,1.9753,0;10.2961,1.2289,0;7.7961,.3627,0;8.796,2.0948,0;7.7908,3.8356,0;1.736,-1.0071,0;2.6938,.311,0;8.7961,.3627,0;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;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;9.6808,2.6374,0;9.6817,3.2805,0;7.3264,1.9205,0;7.8838,1.5997,0;9.266,4,0;8.7108,4.3226,0;6.9092,3.2823,0;6.9111,2.6402,0;7.7238,4.9516,0;6.8578,4.4516,0;7.0408,5.1346,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;10.5461,.7959,0;9.0462,-.0703,0;
Duplicates	CHEMBL104890_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104890_m2_s0_p0_t0.sdf