CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2307_p0 (539)

Formula C₁₈H₁₅N₃

MW 273.34

InChIKey SSXFTSIOKPEQLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.142

PSA 22.23

MR 86.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.49897

PM7_Total_Energy_ev -2969.1371

PM7_Electronic_Energy_ev -21564.59415

PM7_Dipole_Debye 3.76144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 306.02

PM7_COSMO_Volue_cubic_ang 336.13

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.5143043141307158

OPENEYE_Name 4-allyl-2-phenyl-imidazo[1,2-a]benzimidazole

SMILES c1ccc(cc1)c2cn3c4ccccc4n(c3n2)CC=C

Canonical_SMILES C=CCn1c2ccccc2n2c1nc(c2)c1ccccc1

InChI 1/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2

InChI_3D 1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2

AuxInfo 1/0/N:16,17,1,2,3,5,4,6,7,9,8,18,10,11,14,13,12,15,19,21,20/E:(4,5)(8,9)/rA:36nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;d16;s17;s14d15;s10s12s15;s13s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s18;/rC:6.6656,3.5939,0;6.7774,2.6002,0;5.7514,3.9993,0;.0051,1.0055,0;;5.9667,2.0058,0;4.9408,3.4049,0;.8736,1.5067,0;.8635,-.5043,0;3.2838,2.1191,0;5.0443,2.4051,0;1.7426,.9967,0;1.7415,-.0079,0;4.2379,1.8138,0;3.2908,.4981,0;2.644,-2.9646,0;3.3136,-2.2219,0;3.0051,-1.2706,0;4.2422,.8118,0;2.6984,1.3061,0;2.6967,-.3194,0;7.0688,3.8896,0;7.2353,2.3994,0;5.6977,4.4964,0;-.4273,1.2566,0;-.4343,-.2478,0;6.0226,1.5089,0;4.4837,3.6076,0;.8754,2.0067,0;.86,-1.0043,0;3.1272,2.5939,0;2.7982,-3.4402,0;2.155,-2.8604,0;3.8026,-2.3261,0;2.5295,-1.4249,0;3.4808,-1.1164,0;

Duplicates ChEBI2307_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.sdf

Formula	C₁₈H₁₅N₃
MW	273.34
InChIKey	SSXFTSIOKPEQLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.142
PSA	22.23
MR	86.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.49897
PM7_Total_Energy_ev	-2969.1371
PM7_Electronic_Energy_ev	-21564.59415
PM7_Dipole_Debye	3.76144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	306.02
PM7_COSMO_Volue_cubic_ang	336.13
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.5143043141307158
OPENEYE_Name	4-allyl-2-phenyl-imidazo[1,2-a]benzimidazole
SMILES	c1ccc(cc1)c2cn3c4ccccc4n(c3n2)CC=C
Canonical_SMILES	C=CCn1c2ccccc2n2c1nc(c2)c1ccccc1
InChI	1/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2
InChI_3D	1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2
AuxInfo	1/0/N:16,17,1,2,3,5,4,6,7,9,8,18,10,11,14,13,12,15,19,21,20/E:(4,5)(8,9)/rA:36nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;;;d16;s17;s14d15;s10s12s15;s13s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s18;/rC:6.6656,3.5939,0;6.7774,2.6002,0;5.7514,3.9993,0;.0051,1.0055,0;;5.9667,2.0058,0;4.9408,3.4049,0;.8736,1.5067,0;.8635,-.5043,0;3.2838,2.1191,0;5.0443,2.4051,0;1.7426,.9967,0;1.7415,-.0079,0;4.2379,1.8138,0;3.2908,.4981,0;2.644,-2.9646,0;3.3136,-2.2219,0;3.0051,-1.2706,0;4.2422,.8118,0;2.6984,1.3061,0;2.6967,-.3194,0;7.0688,3.8896,0;7.2353,2.3994,0;5.6977,4.4964,0;-.4273,1.2566,0;-.4343,-.2478,0;6.0226,1.5089,0;4.4837,3.6076,0;.8754,2.0067,0;.86,-1.0043,0;3.1272,2.5939,0;2.7982,-3.4402,0;2.155,-2.8604,0;3.8026,-2.3261,0;2.5295,-1.4249,0;3.4808,-1.1164,0;
Duplicates	ChEBI2307_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p0.sdf