CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103730_m2_s0_p0_t0 (3839)

Formula C₁₉H₂₃N₆

MW 335.43

InChIKey RLCZDBDVUGGJGM-UJNARNJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 3.9653

PSA 69.61

MR 103.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.92551

PM7_Total_Energy_ev -3751.44462

PM7_Electronic_Energy_ev -28188.0633

PM7_Dipole_Debye 19.66211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.61

PM7_LUMO_Energy_ev -4.557

PM7_COSMO_Area_square_ang 392.92

PM7_COSMO_Volue_cubic_ang 417.84

PM7_Electron_Affinity_ev 4.557

PM7_Ionization_Energy_ev 10.61

PM7_Energy_Gap_ev 6.053

PM7_Global_Hardness_ev 3.0265

PM7_Global_Softness_ev 0.33041467041136624

PM7_Chemical_Potential_ev -7.5835

PM7_Electronigativity_ev 7.5835

PM7_Back_Donation_Energy_ev -0.756625

PM7_Electrophilicity_ev 9.500986659507682

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

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

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

InChI 1/C19H22N6/c1-3-11-21-19(20)23-22-13-15-7-9-16(10-8-15)17-14-25-12-5-4-6-18(25)24(17)2/h4-10,12-14H,3,11H2,1-2H3,(H2,20,21)/p+1/fC19H23N6/h20-21,23H/q+1

InChI_3D 1S/C19H23N6/c1-3-11-21-19(20)23-22-13-15-7-9-16(10-8-15)17-14-25-12-5-4-6-18(25)24(17)2/h4-10,12-14H,3,11H2,1-2H3,(H3,20,21,23)/b22-13+

AuxInfo 1/5/N:16,17,18,7,9,8,3,4,1,2,19,10,14,11,6,5,12,13,15,20,24,21,25,23,22/E:(7,8)(9,10)/F:m/E:m/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;s16;s18;w15;w14;s10d11d13;d12s13s17;s15s19;s15s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:4.7834,-1.371,0;4.7832,.364,0;5.7886,-1.371,0;5.7884,.364,0;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;9.2963,-2.2353,0;11.7965,-4.8332,0;3.2346,1.9753,0;11.2964,-3.9672,0;10.7964,-3.1012,0;8.7964,-3.1014,0;7.7963,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;10.2963,-2.2352,0;8.7963,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.0703,0;11.3635,-5.0833,0;12.2295,-4.5832,0;12.0465,-5.2662,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2293,-2.8512,0;10.3634,-3.3513,0;8.2964,-3.1014,0;10.5463,-1.8022,0;9.0462,-.9363,0;

Duplicates CHEMBL103730_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₃N₆
MW	335.43
InChIKey	RLCZDBDVUGGJGM-UJNARNJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	3.9653
PSA	69.61
MR	103.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.92551
PM7_Total_Energy_ev	-3751.44462
PM7_Electronic_Energy_ev	-28188.0633
PM7_Dipole_Debye	19.66211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.61
PM7_LUMO_Energy_ev	-4.557
PM7_COSMO_Area_square_ang	392.92
PM7_COSMO_Volue_cubic_ang	417.84
PM7_Electron_Affinity_ev	4.557
PM7_Ionization_Energy_ev	10.61
PM7_Energy_Gap_ev	6.053
PM7_Global_Hardness_ev	3.0265
PM7_Global_Softness_ev	0.33041467041136624
PM7_Chemical_Potential_ev	-7.5835
PM7_Electronigativity_ev	7.5835
PM7_Back_Donation_Energy_ev	-0.756625
PM7_Electrophilicity_ev	9.500986659507682
OPENEYE_Name	1-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]-3-propyl-guanidine
SMILES	c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=NNC(=N)NCCC
Canonical_SMILES	CCCNC(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C19H22N6/c1-3-11-21-19(20)23-22-13-15-7-9-16(10-8-15)17-14-25-12-5-4-6-18(25)24(17)2/h4-10,12-14H,3,11H2,1-2H3,(H2,20,21)/p+1/fC19H23N6/h20-21,23H/q+1
InChI_3D	1S/C19H23N6/c1-3-11-21-19(20)23-22-13-15-7-9-16(10-8-15)17-14-25-12-5-4-6-18(25)24(17)2/h4-10,12-14H,3,11H2,1-2H3,(H3,20,21,23)/b22-13+
AuxInfo	1/5/N:16,17,18,7,9,8,3,4,1,2,19,10,14,11,6,5,12,13,15,20,24,21,25,23,22/E:(7,8)(9,10)/F:m/E:m/CRV:25.5/rA:48nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;;;;s16;s18;w15;w14;s10d11d13;d12s13s17;s15s19;s15s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:4.7834,-1.371,0;4.7832,.364,0;5.7886,-1.371,0;5.7884,.364,0;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;9.2963,-2.2353,0;11.7965,-4.8332,0;3.2346,1.9753,0;11.2964,-3.9672,0;10.7964,-3.1012,0;8.7964,-3.1014,0;7.7963,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;10.2963,-2.2352,0;8.7963,-1.3693,0;4.5327,-1.8037,0;4.5326,.7966,0;6.0373,-1.8047,0;6.0371,.7978,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.0703,0;11.3635,-5.0833,0;12.2295,-4.5832,0;12.0465,-5.2662,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.7294,-3.7172,0;10.8634,-4.2173,0;11.2293,-2.8512,0;10.3634,-3.3513,0;8.2964,-3.1014,0;10.5463,-1.8022,0;9.0462,-.9363,0;
Duplicates	CHEMBL103730_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103730_m2_s0_p0_t0.sdf