CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102012_t1 (2167)

Formula C₁₆H₁₇N₇

MW 307.36

InChIKey LZAUTKZCXBBSMB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.9238

PSA 83.45

MR 90.5561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.06826

PM7_Total_Energy_ev -3494.96694

PM7_Electronic_Energy_ev -26875.67151

PM7_Dipole_Debye 3.09381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 328.54

PM7_COSMO_Volue_cubic_ang 357.3

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 2.892812150361577

OPENEYE_Name 1-[4-(3,5-dimethylpyrazol-1-yl)-5~{H}-pyridazino[4,5-b]indol-1-yl]-2-methyl-hydrazine

SMILES c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)NNC

Canonical_SMILES CNNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C

InChI 1/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17-18H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17-18H,1-3H3,(H,19,20)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,8,9,6,7,10,12,11,13,23,18,22,21,19,17,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;d12;s8;s9;;d8;s7s12;s13;s9s13s17;s11d19;s11;s16s22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-5.7375,3.7533,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-4.995,-2.6311,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.7954,2.4357,0;-4.6369,-.9329,0;-3.3459,-2.1013,0;-4.0175,-2.8422,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6276,4.5322,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-5.1005,-3.1198,0;-4.8894,-2.1423,0;-5.4837,-2.5255,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;-3.8646,-3.3182,0;

Duplicates CHEMBL102012_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.sdf

Formula	C₁₆H₁₇N₇
MW	307.36
InChIKey	LZAUTKZCXBBSMB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.9238
PSA	83.45
MR	90.5561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.06826
PM7_Total_Energy_ev	-3494.96694
PM7_Electronic_Energy_ev	-26875.67151
PM7_Dipole_Debye	3.09381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	328.54
PM7_COSMO_Volue_cubic_ang	357.3
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	2.892812150361577
OPENEYE_Name	1-[4-(3,5-dimethylpyrazol-1-yl)-5~{H}-pyridazino[4,5-b]indol-1-yl]-2-methyl-hydrazine
SMILES	c1ccc2c(c1)c3c(nnc(c3[nH]2)n4c(cc(n4)C)C)NNC
Canonical_SMILES	CNNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C
InChI	1/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17-18H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H17N7/c1-9-8-10(2)23(22-9)16-14-13(15(19-17-3)20-21-16)11-6-4-5-7-12(11)18-14/h4-8,17-18H,1-3H3,(H,19,20)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,8,9,6,7,10,12,11,13,23,18,22,21,19,17,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;d10;s10;d12;s8;s9;;d8;s7s12;s13;s9s13s17;s11d19;s11;s16s22;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.785,4.0576,0;-1.9803,-.4068,0;-1.6599,.5538,0;-5.7375,3.7533,0;-4.2025,3.243,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-6.5419,4.3475,0;-3.2025,3.2367,0;-4.995,-2.6311,0;-5.7485,2.753,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.7954,2.4357,0;-4.6369,-.9329,0;-3.3459,-2.1013,0;-4.0175,-2.8422,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6276,4.5322,0;-6.2448,4.7497,0;-6.839,3.9454,0;-6.944,4.6446,0;-3.2057,2.7367,0;-3.1994,3.7367,0;-2.7025,3.2335,0;-5.1005,-3.1198,0;-4.8894,-2.1423,0;-5.4837,-2.5255,0;-2.4775,1.6478,0;-2.8572,-2.2068,0;-3.8646,-3.3182,0;
Duplicates	CHEMBL102012_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102012_t1.sdf