CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192357 (2534728)

Formula C₁₆H₁₅N₅O

MW 293.33

InChIKey LPISSVQNHYMXPR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.7406

PSA 72.7

MR 83.3042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.83633

PM7_Total_Energy_ev -3391.4336

PM7_Electronic_Energy_ev -24063.28842

PM7_Dipole_Debye 5.36833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 313.81

PM7_COSMO_Volue_cubic_ang 351.7

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.965932823643177

OPENEYE_Name 1-[4-[(1-benzyltetrazol-5-yl)amino]phenyl]ethanone

SMILES c1ccc(cc1)Cn2c(nnn2)Nc3ccc(cc3)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)Nc1nnnn1Cc1ccccc1

InChI 1/C16H15N5O/c1-12(22)14-7-9-15(10-8-14)17-16-18-19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)/f/h17H

InChI_3D 1S/C16H15N5O/c1-12(22)14-7-9-15(10-8-14)17-16-18-19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)

AuxInfo 1/1/N:15,1,2,3,6,7,4,5,8,9,16,14,11,10,12,13,21,17,18,19,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;s14;s11;d13;s17;d18;s13s16s19;s12s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s21;/rC:.8012,4.6013,0;1.6694,4.1051,0;-.0656,4.1025,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-3.1875,-1.7067,0;.8042,2.5909,0;-1.694,-.3609,0;;-3.9303,-2.3762,0;-4.8815,-2.0676,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-3.722,-3.3542,0;.8004,5.1013,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;-4.7272,-1.592,0;-5.0358,-2.5432,0;-5.3571,-1.9133,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;

Duplicates CHEMBL5192357

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.sdf

Formula	C₁₆H₁₅N₅O
MW	293.33
InChIKey	LPISSVQNHYMXPR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.7406
PSA	72.7
MR	83.3042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.83633
PM7_Total_Energy_ev	-3391.4336
PM7_Electronic_Energy_ev	-24063.28842
PM7_Dipole_Debye	5.36833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	313.81
PM7_COSMO_Volue_cubic_ang	351.7
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.965932823643177
OPENEYE_Name	1-[4-[(1-benzyltetrazol-5-yl)amino]phenyl]ethanone
SMILES	c1ccc(cc1)Cn2c(nnn2)Nc3ccc(cc3)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)Nc1nnnn1Cc1ccccc1
InChI	1/C16H15N5O/c1-12(22)14-7-9-15(10-8-14)17-16-18-19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)/f/h17H
InChI_3D	1S/C16H15N5O/c1-12(22)14-7-9-15(10-8-14)17-16-18-19-20-21(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)
AuxInfo	1/1/N:15,1,2,3,6,7,4,5,8,9,16,14,11,10,12,13,21,17,18,19,20,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;s14;s11;d13;s17;d18;s13s16s19;s12s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s21;/rC:.8012,4.6013,0;1.6694,4.1051,0;-.0656,4.1025,0;-2.2372,-2.0181,0;-3.3987,-.7292,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-3.1875,-1.7067,0;.8042,2.5909,0;-1.694,-.3609,0;;-3.9303,-2.3762,0;-4.8815,-2.0676,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-3.722,-3.3542,0;.8004,5.1013,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.8745,-.5756,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;-4.7272,-1.592,0;-5.0358,-2.5432,0;-5.3571,-1.9133,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;
Duplicates	CHEMBL5192357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192357.sdf