CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188742 (103035)

Formula C₁₇H₁₃N₃

MW 259.31

InChIKey RYLCVHNCXAIORH-VNHAUOCNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 3.6399

PSA 54.7

MR 80.8501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.16094

PM7_Total_Energy_ev -2819.23943

PM7_Electronic_Energy_ev -18943.68149

PM7_Dipole_Debye 1.42948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 298.8

PM7_COSMO_Volue_cubic_ang 319.21

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.4721886503067485

OPENEYE_Name 5-phenyl-4-(2-phenylethynyl)-1~{H}-pyrazol-3-amine

SMILES C(#Cc1c([nH]nc1N)c2ccccc2)c3ccccc3

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

InChI 1/C17H13N3/c18-17-15(12-11-13-7-3-1-4-8-13)16(19-20-17)14-9-5-2-6-10-14/h1-10H,(H3,18,19,20)/f/h19H,18H2

InChI_3D 1S/C17H13N3/c18-17-15(12-11-13-7-3-1-4-8-13)16(19-20-17)14-9-5-2-6-10-14/h1-10H,(H3,18,19,20)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,1,2,13,15,14,16,17,20,19,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;s2;d11s12;d14s15;s14;d17;s16s18;s17;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s20;/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;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-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;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI188742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.sdf

Formula	C₁₇H₁₃N₃
MW	259.31
InChIKey	RYLCVHNCXAIORH-VNHAUOCNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	3.6399
PSA	54.7
MR	80.8501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.16094
PM7_Total_Energy_ev	-2819.23943
PM7_Electronic_Energy_ev	-18943.68149
PM7_Dipole_Debye	1.42948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	298.8
PM7_COSMO_Volue_cubic_ang	319.21
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.4721886503067485
OPENEYE_Name	5-phenyl-4-(2-phenylethynyl)-1~{H}-pyrazol-3-amine
SMILES	C(#Cc1c([nH]nc1N)c2ccccc2)c3ccccc3
Canonical_SMILES	Nc1n[nH]c(c1C#Cc1ccccc1)c1ccccc1
InChI	1/C17H13N3/c18-17-15(12-11-13-7-3-1-4-8-13)16(19-20-17)14-9-5-2-6-10-14/h1-10H,(H3,18,19,20)/f/h19H,18H2
InChI_3D	1S/C17H13N3/c18-17-15(12-11-13-7-3-1-4-8-13)16(19-20-17)14-9-5-2-6-10-14/h1-10H,(H3,18,19,20)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,1,2,13,15,14,16,17,20,19,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;s2;d11s12;d14s15;s14;d17;s16s18;s17;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s20;/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;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-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;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI188742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188742.sdf