CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102395_m2_s0_p0_t0 (2546)

Formula C₁₈H₁₉N₆

MW 319.39

InChIKey WUDMMKYOPSGSEX-LGUUDIQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.8989

PSA 83.6

MR 98.9818

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.90525

PM7_Total_Energy_ev -3574.06537

PM7_Electronic_Energy_ev -25595.41861

PM7_Dipole_Debye 19.10014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -4.568

PM7_COSMO_Area_square_ang 368.6

PM7_COSMO_Volue_cubic_ang 391.27

PM7_Electron_Affinity_ev 4.568

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 6.069

PM7_Global_Hardness_ev 3.0345

PM7_Global_Softness_ev 0.32954358213873786

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -0.758625

PM7_Electrophilicity_ev 9.523481010051078

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

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

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

InChI 1/C18H18N6/c1-23-16(13-24-12-3-2-6-17(23)24)15-9-7-14(8-10-15)5-4-11-21-22-18(19)20/h2-13H,1H3,(H3,19,20)/p+1/fC18H19N6/h19,22H,20H2/q+1

InChI_3D 1S/C18H19N6/c1-23-16(13-24-12-3-2-6-17(23)24)15-9-7-14(8-10-15)5-4-11-21-22-18(19)20/h2-13H,1H3,(H4,19,20,22)/b5-4+,21-11+

AuxInfo 1/5/N:18,7,9,15,14,8,3,4,1,2,16,10,11,6,5,12,13,17,19,23,20,24,22,21/E:(7,8)(9,10)(19,20)/F:m/E:(7,8)(9,10)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;w14;s15;;;w17;w16;s10d11d13;d12s13s18;s17;s17s20;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s15;s16;s18;s18;s18;s19;s23;s23;s24;/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;7.7961,.3627,0;8.7961,.3627,0;10.796,2.0949,0;3.2346,1.9753,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.796,2.095,0;10.2961,1.2289,0;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;7.5461,.7957,0;9.0462,-.0703,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;9.796,2.9609,0;12.046,2.528,0;12.0461,1.662,0;10.5461,.7959,0;

Duplicates CHEMBL102395_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.sdf

Formula	C₁₈H₁₉N₆
MW	319.39
InChIKey	WUDMMKYOPSGSEX-LGUUDIQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.8989
PSA	83.6
MR	98.9818
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.90525
PM7_Total_Energy_ev	-3574.06537
PM7_Electronic_Energy_ev	-25595.41861
PM7_Dipole_Debye	19.10014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-4.568
PM7_COSMO_Area_square_ang	368.6
PM7_COSMO_Volue_cubic_ang	391.27
PM7_Electron_Affinity_ev	4.568
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	6.069
PM7_Global_Hardness_ev	3.0345
PM7_Global_Softness_ev	0.32954358213873786
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-0.758625
PM7_Electrophilicity_ev	9.523481010051078
OPENEYE_Name	1-[(~{E})-[(~{E})-3-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]prop-2-enylidene]amino]guanidine
SMILES	c1cc(ccc1C2=[N+](C3=N(=C2)C=CC=C3)C)C=CC=NNC(=N)N
Canonical_SMILES	NC(=N)N/N=C/C=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C18H18N6/c1-23-16(13-24-12-3-2-6-17(23)24)15-9-7-14(8-10-15)5-4-11-21-22-18(19)20/h2-13H,1H3,(H3,19,20)/p+1/fC18H19N6/h19,22H,20H2/q+1
InChI_3D	1S/C18H19N6/c1-23-16(13-24-12-3-2-6-17(23)24)15-9-7-14(8-10-15)5-4-11-21-22-18(19)20/h2-13H,1H3,(H4,19,20,22)/b5-4+,21-11+
AuxInfo	1/5/N:18,7,9,15,14,8,3,4,1,2,16,10,11,6,5,12,13,17,19,23,20,24,22,21/E:(7,8)(9,10)(19,20)/F:m/E:(7,8)(9,10)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;;s5s11;s8;s6;w14;s15;;;w17;w16;s10d11d13;d12s13s18;s17;s17s20;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s15;s16;s18;s18;s18;s19;s23;s23;s24;/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;7.7961,.3627,0;8.7961,.3627,0;10.796,2.0949,0;3.2346,1.9753,0;10.296,2.9609,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.796,2.095,0;10.2961,1.2289,0;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;7.5461,.7957,0;9.0462,-.0703,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;9.796,2.9609,0;12.046,2.528,0;12.0461,1.662,0;10.5461,.7959,0;
Duplicates	CHEMBL102395_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102395_m2_s0_p0_t0.sdf