CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194650 (2537279)

Formula C₁₆H₁₃N₃

MW 247.3

InChIKey GKXZFBBRPQIVHB-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.974

PSA 51.8

MR 77.3084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.87502

PM7_Total_Energy_ev -2697.70492

PM7_Electronic_Energy_ev -18071.28261

PM7_Dipole_Debye 4.62581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 279.85

PM7_COSMO_Volue_cubic_ang 299.78

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.0143139449090013

OPENEYE_Name 4,6-diphenylpyridazin-3-amine

SMILES c1ccc(cc1)c2cc(nnc2N)c3ccccc3

Canonical_SMILES Nc1nnc(cc1c1ccccc1)c1ccccc1

InChI 1/C16H13N3/c17-16-14(12-7-3-1-4-8-12)11-15(18-19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,19)/f/h17H2

InChI_3D 1S/C16H13N3/c17-16-14(12-7-3-1-4-8-12)11-15(18-19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;s11s13;s14;d15;d16s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:.8674,-4.258,0;-2.6114,2.5028,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.0001,-2.7553,0;1.7349,-2.7553,0;-.8763,2.5077,0;-1.7395,1.0026,0;;.8674,-2.2476,0;-.8675,1.5026,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,-4.758,0;-3.0452,2.7515,0;-.4327,-4.0111,0;2.1675,-4.0111,0;-1.7505,3.5078,0;-3.0441,1.2521,0;-.4338,-2.5066,0;2.1686,-2.5066,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;3.0335,-.2518,0;2.5994,-1.0012,0;

Duplicates CHEMBL5194650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.sdf

Formula	C₁₆H₁₃N₃
MW	247.3
InChIKey	GKXZFBBRPQIVHB-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.974
PSA	51.8
MR	77.3084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.87502
PM7_Total_Energy_ev	-2697.70492
PM7_Electronic_Energy_ev	-18071.28261
PM7_Dipole_Debye	4.62581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	279.85
PM7_COSMO_Volue_cubic_ang	299.78
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.0143139449090013
OPENEYE_Name	4,6-diphenylpyridazin-3-amine
SMILES	c1ccc(cc1)c2cc(nnc2N)c3ccccc3
Canonical_SMILES	Nc1nnc(cc1c1ccccc1)c1ccccc1
InChI	1/C16H13N3/c17-16-14(12-7-3-1-4-8-12)11-15(18-19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,19)/f/h17H2
InChI_3D	1S/C16H13N3/c17-16-14(12-7-3-1-4-8-12)11-15(18-19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;s11s13;s14;d15;d16s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;/rC:.8674,-4.258,0;-2.6114,2.5028,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.0001,-2.7553,0;1.7349,-2.7553,0;-.8763,2.5077,0;-1.7395,1.0026,0;;.8674,-2.2476,0;-.8675,1.5026,0;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,-4.758,0;-3.0452,2.7515,0;-.4327,-4.0111,0;2.1675,-4.0111,0;-1.7505,3.5078,0;-3.0441,1.2521,0;-.4338,-2.5066,0;2.1686,-2.5066,0;-.4448,2.7602,0;-1.7395,.5026,0;-.4327,-.2506,0;3.0335,-.2518,0;2.5994,-1.0012,0;
Duplicates	CHEMBL5194650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194650.sdf