CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188904 (103186)

Formula C₁₉H₁₅N₃O

MW 301.35

InChIKey VURSAFKIATUTFG-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.5079

PSA 57.78

MR 90.7584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.01395

PM7_Total_Energy_ev -3387.56082

PM7_Electronic_Energy_ev -24005.64324

PM7_Dipole_Debye 4.80401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 345.63

PM7_COSMO_Volue_cubic_ang 365.46

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.702626608538785

OPENEYE_Name ~{N}-[5-phenyl-4-(2-phenylethynyl)-1~{H}-pyrazol-3-yl]acetamide

SMILES C(#Cc1c([nH]nc1NC(=O)C)c2ccccc2)c3ccccc3

Canonical_SMILES CC(=O)Nc1n[nH]c(c1C#Cc1ccccc1)c1ccccc1

InChI 1/C19H15N3O/c1-14(23)20-19-17(13-12-15-8-4-2-5-9-15)18(21-22-19)16-10-6-3-7-11-16/h2-11H,1H3,(H2,20,21,22,23)/f/h20-21H

InChI_3D 1S/C19H15N3O/c1-14(23)20-19-17(13-12-15-8-4-2-5-9-15)18(21-22-19)16-10-6-3-7-11-16/h2-11H,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:19,3,4,5,6,7,8,9,10,11,12,1,2,18,13,15,14,16,17,22,21,20,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;s2;d11s12;d14s15;s14;;s18;d17;s16s20;s17s18;d18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s21;s22;/rC:-1.1777,-1.6165,0;-.5888,-.8082,0;-2.9504,-4.0496,0;2.768,-2.4376,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;1.1838,-1.7299,0;2.5887,-.7118,0;-1.7665,-2.4247,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.466,2.2385,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-3.2448,-4.4538,0;3.0614,-2.8425,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;.6866,-1.783,0;2.7939,-.2558,0;-2.2629,3.0227,0;-2.5715,2.0715,0;-2.8928,2.7014,0;1.789,1.1056,0;-1.6291,.9257,0;

Duplicates ChEBI188904

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.sdf

Formula	C₁₉H₁₅N₃O
MW	301.35
InChIKey	VURSAFKIATUTFG-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.5079
PSA	57.78
MR	90.7584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.01395
PM7_Total_Energy_ev	-3387.56082
PM7_Electronic_Energy_ev	-24005.64324
PM7_Dipole_Debye	4.80401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	345.63
PM7_COSMO_Volue_cubic_ang	365.46
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.702626608538785
OPENEYE_Name	~{N}-[5-phenyl-4-(2-phenylethynyl)-1~{H}-pyrazol-3-yl]acetamide
SMILES	C(#Cc1c([nH]nc1NC(=O)C)c2ccccc2)c3ccccc3
Canonical_SMILES	CC(=O)Nc1n[nH]c(c1C#Cc1ccccc1)c1ccccc1
InChI	1/C19H15N3O/c1-14(23)20-19-17(13-12-15-8-4-2-5-9-15)18(21-22-19)16-10-6-3-7-11-16/h2-11H,1H3,(H2,20,21,22,23)/f/h20-21H
InChI_3D	1S/C19H15N3O/c1-14(23)20-19-17(13-12-15-8-4-2-5-9-15)18(21-22-19)16-10-6-3-7-11-16/h2-11H,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:19,3,4,5,6,7,8,9,10,11,12,1,2,18,13,15,14,16,17,22,21,20,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;s2;d11s12;d14s15;s14;;s18;d17;s16s20;s17s18;d18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s21;s22;/rC:-1.1777,-1.6165,0;-.5888,-.8082,0;-2.9504,-4.0496,0;2.768,-2.4376,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;1.1838,-1.7299,0;2.5887,-.7118,0;-1.7665,-2.4247,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.466,2.2385,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-3.2448,-4.4538,0;3.0614,-2.8425,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;.6866,-1.783,0;2.7939,-.2558,0;-2.2629,3.0227,0;-2.5715,2.0715,0;-2.8928,2.7014,0;1.789,1.1056,0;-1.6291,.9257,0;
Duplicates	ChEBI188904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188904.sdf