CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191327 (2533637)

Formula C₁₆H₁₅N₅O₂

MW 309.33

InChIKey PYSZQGGJVCGOHS-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.3246

PSA 81.93

MR 84.3892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.95706

PM7_Total_Energy_ev -3686.60963

PM7_Electronic_Energy_ev -26561.20608

PM7_Dipole_Debye 7.71272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 325.16

PM7_COSMO_Volue_cubic_ang 364.28

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.8804671674339715

OPENEYE_Name methyl 3-[(1-benzyltetrazol-5-yl)amino]benzoate

SMILES c1ccc(cc1)Cn2c(nnn2)Nc3cccc(c3)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)Nc1nnnn1Cc1ccccc1

InChI 1/C16H15N5O2/c1-23-15(22)13-8-5-9-14(10-13)17-16-18-19-20-21(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18,20)/f/h17H

InChI_3D 1S/C16H15N5O2/c1-23-15(22)13-8-5-9-14(10-13)17-16-18-19-20-21(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18,20)

AuxInfo 1/1/N:15,1,2,3,4,6,7,5,8,9,16,11,10,12,14,13,21,17,18,19,20,22,23/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s11;d13;s17;d18;s13s16s19;s12s13;d14;s14s15;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;-3.1875,-1.7067,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-3.3987,-.7292,0;.8042,2.5909,0;-1.694,-.3609,0;;-4.3503,-.422,0;-5.5117,.8629,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-5.0922,-1.0926,0;-4.5601,.5557,0;.8004,5.1013,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.5589,-2.0415,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;-5.3581,1.3388,0;-5.6653,.3871,0;-5.9875,1.0166,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;

Duplicates CHEMBL5191327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.sdf

Formula	C₁₆H₁₅N₅O₂
MW	309.33
InChIKey	PYSZQGGJVCGOHS-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.3246
PSA	81.93
MR	84.3892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.95706
PM7_Total_Energy_ev	-3686.60963
PM7_Electronic_Energy_ev	-26561.20608
PM7_Dipole_Debye	7.71272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	325.16
PM7_COSMO_Volue_cubic_ang	364.28
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.8804671674339715
OPENEYE_Name	methyl 3-[(1-benzyltetrazol-5-yl)amino]benzoate
SMILES	c1ccc(cc1)Cn2c(nnn2)Nc3cccc(c3)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)Nc1nnnn1Cc1ccccc1
InChI	1/C16H15N5O2/c1-23-15(22)13-8-5-9-14(10-13)17-16-18-19-20-21(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18,20)/f/h17H
InChI_3D	1S/C16H15N5O2/c1-23-15(22)13-8-5-9-14(10-13)17-16-18-19-20-21(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,17,18,20)
AuxInfo	1/1/N:15,1,2,3,4,6,7,5,8,9,16,11,10,12,14,13,21,17,18,19,20,22,23/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;s11;d13;s17;d18;s13s16s19;s12s13;d14;s14s15;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;-3.1875,-1.7067,0;1.671,3.0999,0;-.064,3.0973,0;-1.4904,-1.3452,0;-2.6519,-.0563,0;-3.3987,-.7292,0;.8042,2.5909,0;-1.694,-.3609,0;;-4.3503,-.422,0;-5.5117,.8629,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-.9512,.3086,0;-5.0922,-1.0926,0;-4.5601,.5557,0;.8004,5.1013,0;2.1017,4.3564,0;-.4986,4.3524,0;-2.1337,-2.5073,0;-3.5589,-2.0415,0;2.1051,2.8519,0;-.4974,2.8479,0;-1.0153,-1.5009,0;-2.7576,.4324,0;-5.3581,1.3388,0;-5.6653,.3871,0;-5.9875,1.0166,0;1.3058,1.5917,0;.3058,1.5901,0;-1.0554,.7976,0;
Duplicates	CHEMBL5191327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191327.sdf