CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192856 (106367)

Formula C₁₆H₁₃N₃O

MW 263.3

InChIKey GPZLLYBQEWHEKL-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.3227

PSA 57.25

MR 79.4669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.9182

PM7_Total_Energy_ev -2992.82069

PM7_Electronic_Energy_ev -19267.40671

PM7_Dipole_Debye 3.12464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 299.81

PM7_COSMO_Volue_cubic_ang 312.87

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 2.562260863942059

OPENEYE_Name ~{N}-[(~{E})-1~{H}-indol-3-ylmethyleneamino]benzamide

SMILES c1ccc(cc1)C(=O)NN=Cc2c[nH]c3c2cccc3

Canonical_SMILES O=C(c1ccccc1)N/N=C/c1c[nH]c2c1cccc2

InChI 1/C16H13N3O/c20-16(12-6-2-1-3-7-12)19-18-11-13-10-17-15-9-5-4-8-14(13)15/h1-11,17H,(H,19,20)/f/h19H

InChI_3D 1S/C16H13N3O/c20-16(12-6-2-1-3-7-12)19-18-11-13-10-17-15-9-5-4-8-14(13)15/h1-11,17H,(H,19,20)/b18-11+

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,10,15,12,13,11,14,16,18,17,19,20/E:(2,3)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s13;s12;w15;s10s14;s16s17;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s19;/rC:6.1981,-5.4937,0;;5.2194,-5.2885,0;6.8695,-4.7525,0;0,1.0058,0;.868,-.4978,0;4.9088,-4.3325,0;6.5589,-3.7965,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;5.268,-2.6306,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.9372,-1.8875,0;6.3526,-5.9692,0;-.4327,-.2506,0;4.8853,-5.6606,0;7.3584,-4.8572,0;-.4337,1.2545,0;.8677,-.9978,0;4.4194,-4.23,0;6.8946,-3.4259,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;

Duplicates ChEBI192856

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.sdf

Formula	C₁₆H₁₃N₃O
MW	263.3
InChIKey	GPZLLYBQEWHEKL-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.3227
PSA	57.25
MR	79.4669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.9182
PM7_Total_Energy_ev	-2992.82069
PM7_Electronic_Energy_ev	-19267.40671
PM7_Dipole_Debye	3.12464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	299.81
PM7_COSMO_Volue_cubic_ang	312.87
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	2.562260863942059
OPENEYE_Name	~{N}-[(~{E})-1~{H}-indol-3-ylmethyleneamino]benzamide
SMILES	c1ccc(cc1)C(=O)NN=Cc2c[nH]c3c2cccc3
Canonical_SMILES	O=C(c1ccccc1)N/N=C/c1c[nH]c2c1cccc2
InChI	1/C16H13N3O/c20-16(12-6-2-1-3-7-12)19-18-11-13-10-17-15-9-5-4-8-14(13)15/h1-11,17H,(H,19,20)/f/h19H
InChI_3D	1S/C16H13N3O/c20-16(12-6-2-1-3-7-12)19-18-11-13-10-17-15-9-5-4-8-14(13)15/h1-11,17H,(H,19,20)/b18-11+
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,10,15,12,13,11,14,16,18,17,19,20/E:(2,3)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;s13;s12;w15;s10s14;s16s17;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s19;/rC:6.1981,-5.4937,0;;5.2194,-5.2885,0;6.8695,-4.7525,0;0,1.0058,0;.868,-.4978,0;4.9088,-4.3325,0;6.5589,-3.7965,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.577,-3.5816,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;5.268,-2.6306,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.9372,-1.8875,0;6.3526,-5.9692,0;-.4327,-.2506,0;4.8853,-5.6606,0;7.3584,-4.8572,0;-.4337,1.2545,0;.8677,-.9978,0;4.4194,-4.23,0;6.8946,-3.4259,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;
Duplicates	ChEBI192856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192856.sdf