CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102889_m2_s0_p0_t0 (2999)

Formula C₂₀H₂₃N₆

MW 347.44

InChIKey DFUYIMIEUQYJNQ-AMZRWBCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 3.6085

PSA 60.82

MR 110.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 310.69282

PM7_Total_Energy_ev -3874.13517

PM7_Electronic_Energy_ev -30092.25777

PM7_Dipole_Debye 19.62413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.237

PM7_LUMO_Energy_ev -5.024

PM7_COSMO_Area_square_ang 392.42

PM7_COSMO_Volue_cubic_ang 429.95

PM7_Electron_Affinity_ev 5.024

PM7_Ionization_Energy_ev 10.237

PM7_Energy_Gap_ev 5.213

PM7_Global_Hardness_ev 2.6065

PM7_Global_Softness_ev 0.3836562440053712

PM7_Chemical_Potential_ev -7.6305

PM7_Electronigativity_ev 7.6305

PM7_Back_Donation_Energy_ev -0.651625

PM7_Electrophilicity_ev 11.169102292346057

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

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)N4CCCC4

Canonical_SMILES N=C(N1CCCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C20H22N6/c1-24-18(15-26-13-3-2-6-19(24)26)17-9-7-16(8-10-17)14-22-23-20(21)25-11-4-5-12-25/h2-3,6-10,13-15,21H,4-5,11-12H2,1H3/p+1/fC20H23N6/h23H/q+1

InChI_3D 1S/C20H23N6/c1-24-18(15-26-13-3-2-6-19(24)26)17-9-7-16(8-10-17)14-22-23-20(21)25-11-4-5-12-25/h2-3,6-10,13-15H,4-5,11-12H2,1H3,(H2,21,23)/b22-14+

AuxInfo 1/5/N:20,7,8,16,17,9,3,4,1,2,18,19,10,14,11,6,5,12,13,15,21,22,26,25,23,24/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;;s16;s16;s17;;w15;w14;s15s18s19;d10d11s13;d12s13s20;s15s22;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s26;/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;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;11.838,.7258,0;11.8394,1.7273,0;10.8857,.4207,0;10.8881,2.0405,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;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;2.8483,-1.7939,0;7.5462,-.9364,0;12.3353,.7769,0;11.9403,.2364,0;11.9449,2.216,0;12.3366,1.6739,0;11.0881,-.0365,0;10.4527,.1707,0;10.4557,2.2916,0;11.0929,2.4966,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.296,2.0948,0;9.0462,-.0703,0;

Duplicates CHEMBL102889_m2_s0_p0_t0;CHEMBL1626751_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.sdf

Formula	C₂₀H₂₃N₆
MW	347.44
InChIKey	DFUYIMIEUQYJNQ-AMZRWBCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	3.6085
PSA	60.82
MR	110.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	310.69282
PM7_Total_Energy_ev	-3874.13517
PM7_Electronic_Energy_ev	-30092.25777
PM7_Dipole_Debye	19.62413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.237
PM7_LUMO_Energy_ev	-5.024
PM7_COSMO_Area_square_ang	392.42
PM7_COSMO_Volue_cubic_ang	429.95
PM7_Electron_Affinity_ev	5.024
PM7_Ionization_Energy_ev	10.237
PM7_Energy_Gap_ev	5.213
PM7_Global_Hardness_ev	2.6065
PM7_Global_Softness_ev	0.3836562440053712
PM7_Chemical_Potential_ev	-7.6305
PM7_Electronigativity_ev	7.6305
PM7_Back_Donation_Energy_ev	-0.651625
PM7_Electrophilicity_ev	11.169102292346057
OPENEYE_Name	~{N}-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]pyrrolidine-1-carboxamidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)N4CCCC4
Canonical_SMILES	N=C(N1CCCC1)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C20H22N6/c1-24-18(15-26-13-3-2-6-19(24)26)17-9-7-16(8-10-17)14-22-23-20(21)25-11-4-5-12-25/h2-3,6-10,13-15,21H,4-5,11-12H2,1H3/p+1/fC20H23N6/h23H/q+1
InChI_3D	1S/C20H23N6/c1-24-18(15-26-13-3-2-6-19(24)26)17-9-7-16(8-10-17)14-22-23-20(21)25-11-4-5-12-25/h2-3,6-10,13-15H,4-5,11-12H2,1H3,(H2,21,23)/b22-14+
AuxInfo	1/5/N:20,7,8,16,17,9,3,4,1,2,18,19,10,14,11,6,5,12,13,15,21,22,26,25,23,24/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNN+NHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;;s16;s16;s17;;w15;w14;s15s18s19;d10d11s13;d12s13s20;s15s22;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s26;/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;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;11.838,.7258,0;11.8394,1.7273,0;10.8857,.4207,0;10.8881,2.0405,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;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;2.8483,-1.7939,0;7.5462,-.9364,0;12.3353,.7769,0;11.9403,.2364,0;11.9449,2.216,0;12.3366,1.6739,0;11.0881,-.0365,0;10.4527,.1707,0;10.4557,2.2916,0;11.0929,2.4966,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.296,2.0948,0;9.0462,-.0703,0;
Duplicates	CHEMBL102889_m2_s0_p0_t0;CHEMBL1626751_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102889_m2_s0_p0_t0.sdf