CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101589_m2_s0_p0_t0 (1689)

Formula C₁₉H₂₁N₆

MW 333.42

InChIKey AUPUJDSRGBSPQU-LFRHCEENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

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 1

XLogP3 0

XLogP 5.26

logP 3.7413

PSA 69.61

MR 103.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.08028

PM7_Total_Energy_ev -3723.69722

PM7_Electronic_Energy_ev -27718.12706

PM7_Dipole_Debye 19.41135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev -5.055

PM7_COSMO_Area_square_ang 387.23

PM7_COSMO_Volue_cubic_ang 415.1

PM7_Electron_Affinity_ev 5.055

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 5.651

PM7_Global_Hardness_ev 2.8255

PM7_Global_Softness_ev 0.3539196602371262

PM7_Chemical_Potential_ev -7.8805

PM7_Electronigativity_ev 7.8805

PM7_Back_Donation_Energy_ev -0.706375

PM7_Electrophilicity_ev 10.989608963015396

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

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

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

InChI 1/C19H20N6/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/h3-10,12-14H,1,11H2,2H3,(H2,20,21)/p+1/fC19H21N6/h20-21,23H/q+1

InChI_3D 1S/C19H21N6/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/h3-10,12-14H,1,11H2,2H3,(H3,20,21,23)/b22-13+

AuxInfo 1/5/N:14,18,16,7,8,9,3,4,1,2,19,10,15,11,6,5,12,13,17,20,24,21,25,23,22/E:(7,8)(9,10)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;;s6;d14;;;s16;w17;w15;d10d11s13;d12s13s18;s17s19;s17s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s14;s15;s16;s18;s18;s18;s19;s19;s20;s24;s25;/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;12.296,2.961,0;7.2962,-.5034,0;11.296,2.961,0;9.2961,1.2288,0;3.0029,1.262,0;10.796,2.0949,0;8.796,2.0948,0;7.7962,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;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;12.546,3.3941,0;12.546,2.528,0;7.5462,-.9364,0;11.046,3.394,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;11.2291,1.8449,0;10.363,2.3449,0;8.296,2.0948,0;10.5461,.7959,0;9.0462,-.0703,0;

Duplicates CHEMBL101589_m2_s0_p0_t0;CHEMBL1626836_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₁N₆
MW	333.42
InChIKey	AUPUJDSRGBSPQU-LFRHCEENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
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	1
XLogP3	0
XLogP	5.26
logP	3.7413
PSA	69.61
MR	103.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.08028
PM7_Total_Energy_ev	-3723.69722
PM7_Electronic_Energy_ev	-27718.12706
PM7_Dipole_Debye	19.41135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	-5.055
PM7_COSMO_Area_square_ang	387.23
PM7_COSMO_Volue_cubic_ang	415.1
PM7_Electron_Affinity_ev	5.055
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	5.651
PM7_Global_Hardness_ev	2.8255
PM7_Global_Softness_ev	0.3539196602371262
PM7_Chemical_Potential_ev	-7.8805
PM7_Electronigativity_ev	7.8805
PM7_Back_Donation_Energy_ev	-0.706375
PM7_Electrophilicity_ev	10.989608963015396
OPENEYE_Name	1-allyl-3-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C=NNC(=N)NCC=C
Canonical_SMILES	C=CCNC(=N)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C19H20N6/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/h3-10,12-14H,1,11H2,2H3,(H2,20,21)/p+1/fC19H21N6/h20-21,23H/q+1
InChI_3D	1S/C19H21N6/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/h3-10,12-14H,1,11H2,2H3,(H3,20,21,23)/b22-13+
AuxInfo	1/5/N:14,18,16,7,8,9,3,4,1,2,19,10,15,11,6,5,12,13,17,20,24,21,25,23,22/E:(7,8)(9,10)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;;s6;d14;;;s16;w17;w15;d10d11s13;d12s13s18;s17s19;s17s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s14;s15;s16;s18;s18;s18;s19;s19;s20;s24;s25;/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;12.296,2.961,0;7.2962,-.5034,0;11.296,2.961,0;9.2961,1.2288,0;3.0029,1.262,0;10.796,2.0949,0;8.796,2.0948,0;7.7962,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;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;12.546,3.3941,0;12.546,2.528,0;7.5462,-.9364,0;11.046,3.394,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;11.2291,1.8449,0;10.363,2.3449,0;8.296,2.0948,0;10.5461,.7959,0;9.0462,-.0703,0;
Duplicates	CHEMBL101589_m2_s0_p0_t0;CHEMBL1626836_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101589_m2_s0_p0_t0.sdf