CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105709_m2_s0_p0_t0 (5923)

Formula C₁₉H₂₁N₆O

MW 349.41

InChIKey KNGNCNKKPDWZSM-KPKYXEJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 3.7563

PSA 89.84

MR 104.774

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 308.74786

PM7_Total_Energy_ev -4017.98003

PM7_Electronic_Energy_ev -29267.60095

PM7_Dipole_Debye 23.4927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -4.997

PM7_COSMO_Area_square_ang 398.89

PM7_COSMO_Volue_cubic_ang 425.91

PM7_Electron_Affinity_ev 4.997

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 5.337

PM7_Global_Hardness_ev 2.6685

PM7_Global_Softness_ev 0.37474236462432076

PM7_Chemical_Potential_ev -7.6655

PM7_Electronigativity_ev 7.6655

PM7_Back_Donation_Energy_ev -0.667125

PM7_Electrophilicity_ev 11.009910108675285

OPENEYE_Name 1-[(~{E})-[4-[(~{E})-2-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]-3-hydroxy-guanidine

SMILES c1cc(ccc1C=CC2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)NO

Canonical_SMILES ONC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)ccc(c2)C

InChI 1/C19H20N6O/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26/h3-13H,1-2H3,(H3,20,21,22,23,26)/p+1/fC19H21N6O/h20,22-23,26H/q+1

InChI_3D 1S/C19H21N6O/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26/h3-13,26H,1-2H3,(H3,20,22,23)/b9-8+,21-11+

AuxInfo 1/6/N:18,19,7,1,2,3,4,14,16,8,15,9,10,11,5,6,13,12,17,20,21,24,25,23,22,26/E:(4,5)(6,7)/F:m/E:m/CRV:25.5/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;s6;s13w14;;s11;;w17;w15;d9d10s12;s12d13s19;s17s21;s17;s25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s25;s26;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;5.7857,.3626,0;7.7961,.3627,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.796,2.0949,0;-.8653,-1.507,0;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;11.796,2.095,0;12.296,2.961,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;9.796,2.9609,0;10.5461,.7959,0;12.0461,1.662,0;12.796,2.9611,0;

Duplicates CHEMBL105709_m2_s0_p0_t0;CHEMBL1626822_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₁N₆O
MW	349.41
InChIKey	KNGNCNKKPDWZSM-KPKYXEJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	3.7563
PSA	89.84
MR	104.774
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	308.74786
PM7_Total_Energy_ev	-4017.98003
PM7_Electronic_Energy_ev	-29267.60095
PM7_Dipole_Debye	23.4927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-4.997
PM7_COSMO_Area_square_ang	398.89
PM7_COSMO_Volue_cubic_ang	425.91
PM7_Electron_Affinity_ev	4.997
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	5.337
PM7_Global_Hardness_ev	2.6685
PM7_Global_Softness_ev	0.37474236462432076
PM7_Chemical_Potential_ev	-7.6655
PM7_Electronigativity_ev	7.6655
PM7_Back_Donation_Energy_ev	-0.667125
PM7_Electrophilicity_ev	11.009910108675285
OPENEYE_Name	1-[(~{E})-[4-[(~{E})-2-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]-3-hydroxy-guanidine
SMILES	c1cc(ccc1C=CC2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)NO
Canonical_SMILES	ONC(=N)N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)ccc(c2)C
InChI	1/C19H20N6O/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26/h3-13H,1-2H3,(H3,20,21,22,23,26)/p+1/fC19H21N6O/h20,22-23,26H/q+1
InChI_3D	1S/C19H21N6O/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26/h3-13,26H,1-2H3,(H3,20,22,23)/b9-8+,21-11+
AuxInfo	1/6/N:18,19,7,1,2,3,4,14,16,8,15,9,10,11,5,6,13,12,17,20,21,24,25,23,22,26/E:(4,5)(6,7)/F:m/E:m/CRV:25.5/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;d7s9;d8;s10;s5;s6;s13w14;;s11;;w17;w15;d9d10s12;s12d13s19;s17s21;s17;s25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s24;s25;s26;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;5.7857,.3626,0;7.7961,.3627,0;;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.796,2.0949,0;-.8653,-1.507,0;3.0029,1.262,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;11.796,2.095,0;12.296,2.961,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;9.796,2.9609,0;10.5461,.7959,0;12.0461,1.662,0;12.796,2.9611,0;
Duplicates	CHEMBL105709_m2_s0_p0_t0;CHEMBL1626822_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105709_m2_s0_p0_t0.sdf