CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2307_p7 (540)

Formula C₁₈H₁₆N₃

MW 274.34

InChIKey SSXFTSIOKPEQLA-JKHIHSCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.3562

PSA 25.13

MR 87.4887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.4104

PM7_Total_Energy_ev -2976.43123

PM7_Electronic_Energy_ev -21878.84901

PM7_Dipole_Debye 2.71714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.175

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 308.89

PM7_COSMO_Volue_cubic_ang 340.52

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 12.175

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -8.0985

PM7_Electronigativity_ev 8.0985

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 8.04436431374954

OPENEYE_Name 4-allyl-2-phenyl-imidazo[1,2-a]benzimidazol-3-ium

SMILES c1ccc(cc1)c2cn3c4ccccc4n(c3[nH+]2)CC=C

Canonical_SMILES C=CCn1c2ccccc2n2c1[nH]c(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/p+1/fC18H16N3/h19H/q+1

InChI_3D 1S/C18H16N3/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/h2-11,13,19H,1,12H2

AuxInfo 1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s19;/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;4.648,.5197,0;

Duplicates ChEBI2307_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.sdf

Formula	C₁₈H₁₆N₃
MW	274.34
InChIKey	SSXFTSIOKPEQLA-JKHIHSCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.3562
PSA	25.13
MR	87.4887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.4104
PM7_Total_Energy_ev	-2976.43123
PM7_Electronic_Energy_ev	-21878.84901
PM7_Dipole_Debye	2.71714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.175
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	308.89
PM7_COSMO_Volue_cubic_ang	340.52
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	12.175
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-8.0985
PM7_Electronigativity_ev	8.0985
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	8.04436431374954
OPENEYE_Name	4-allyl-2-phenyl-imidazo[1,2-a]benzimidazol-3-ium
SMILES	c1ccc(cc1)c2cn3c4ccccc4n(c3[nH+]2)CC=C
Canonical_SMILES	C=CCn1c2ccccc2n2c1[nH]c(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/p+1/fC18H16N3/h19H/q+1
InChI_3D	1S/C18H16N3/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/h2-11,13,19H,1,12H2
AuxInfo	1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/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;s19;/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;4.648,.5197,0;
Duplicates	ChEBI2307_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2307_p7.sdf