CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190557 (104500)

Formula C₁₇H₁₆N₄O

MW 292.34

InChIKey LFFFYYBOPNYXAT-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.1058

PSA 59.81

MR 83.5517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.78725

PM7_Total_Energy_ev -3342.31565

PM7_Electronic_Energy_ev -24218.87002

PM7_Dipole_Debye 7.14331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 313.12

PM7_COSMO_Volue_cubic_ang 350.46

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 3.045602389380531

OPENEYE_Name 2-(benzotriazol-1-yl)-~{N}-indan-2-yl-acetamide

SMILES c1ccc2c(c1)CC(C2)NC(=O)Cn3c4ccccc4nn3

Canonical_SMILES O=C(Cn1nnc2c1cccc2)NC1Cc2c(C1)cccc2

InChI 1/C17H16N4O/c22-17(11-21-16-8-4-3-7-15(16)19-20-21)18-14-9-12-5-1-2-6-13(12)10-14/h1-8,14H,9-11H2,(H,18,22)/f/h18H

InChI_3D 1S/C17H16N4O/c22-17(11-21-16-8-4-3-7-15(16)19-20-21)18-14-9-12-5-1-2-6-13(12)10-14/h1-8,14H,9-11H2,(H,18,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,17,9,10,16,11,12,13,21,18,19,20,22/E:(1,2)(5,6)(9,10)(12,13)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;s14s15;s13;s11;d18;s12s17s19;s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s21;/rC:1.387,8.4232,0;2.3058,8.8323,0;;0,1.0058,0;1.2761,7.4237,0;3.1137,8.2419,0;.868,-.4979,0;.868,1.5137,0;2.0932,6.8373,0;3.0132,7.247,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;2.1987,5.8358,0;3.6872,6.4986,0;3.1836,5.6264,0;3.0029,2.2678,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;.9833,8.7183,0;2.3588,9.3295,0;-.4327,-.2506,0;-.4337,1.2545,0;.8193,7.2203,0;3.5704,8.4456,0;.8677,-.9979,0;.868,2.0137,0;1.6987,5.8358,0;2.1464,5.3386,0;4.0917,6.2048,0;4.0217,6.8702,0;3.6404,5.423,0;3.4784,2.1133,0;2.5273,2.4224,0;2.1537,3.8581,0;

Duplicates ChEBI190557

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.sdf

Formula	C₁₇H₁₆N₄O
MW	292.34
InChIKey	LFFFYYBOPNYXAT-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.1058
PSA	59.81
MR	83.5517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.78725
PM7_Total_Energy_ev	-3342.31565
PM7_Electronic_Energy_ev	-24218.87002
PM7_Dipole_Debye	7.14331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	313.12
PM7_COSMO_Volue_cubic_ang	350.46
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	3.045602389380531
OPENEYE_Name	2-(benzotriazol-1-yl)-~{N}-indan-2-yl-acetamide
SMILES	c1ccc2c(c1)CC(C2)NC(=O)Cn3c4ccccc4nn3
Canonical_SMILES	O=C(Cn1nnc2c1cccc2)NC1Cc2c(C1)cccc2
InChI	1/C17H16N4O/c22-17(11-21-16-8-4-3-7-15(16)19-20-21)18-14-9-12-5-1-2-6-13(12)10-14/h1-8,14H,9-11H2,(H,18,22)/f/h18H
InChI_3D	1S/C17H16N4O/c22-17(11-21-16-8-4-3-7-15(16)19-20-21)18-14-9-12-5-1-2-6-13(12)10-14/h1-8,14H,9-11H2,(H,18,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,17,9,10,16,11,12,13,21,18,19,20,22/E:(1,2)(5,6)(9,10)(12,13)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s10;s14s15;s13;s11;d18;s12s17s19;s13s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s21;/rC:1.387,8.4232,0;2.3058,8.8323,0;;0,1.0058,0;1.2761,7.4237,0;3.1137,8.2419,0;.868,-.4979,0;.868,1.5137,0;2.0932,6.8373,0;3.0132,7.247,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;2.1987,5.8358,0;3.6872,6.4986,0;3.1836,5.6264,0;3.0029,2.2678,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;2.6428,3.9621,0;4.2901,3.4268,0;.9833,8.7183,0;2.3588,9.3295,0;-.4327,-.2506,0;-.4337,1.2545,0;.8193,7.2203,0;3.5704,8.4456,0;.8677,-.9979,0;.868,2.0137,0;1.6987,5.8358,0;2.1464,5.3386,0;4.0917,6.2048,0;4.0217,6.8702,0;3.6404,5.423,0;3.4784,2.1133,0;2.5273,2.4224,0;2.1537,3.8581,0;
Duplicates	ChEBI190557
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190557.sdf