CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17035 (13284)

Formula C₁₇H₁₇N₅O

MW 307.35

InChIKey GZNIYOXWFCDBBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 2.4606

PSA 63.91

MR 87.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.81742

PM7_Total_Energy_ev -3541.6415

PM7_Electronic_Energy_ev -25453.98221

PM7_Dipole_Debye 5.08174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 338.73

PM7_COSMO_Volue_cubic_ang 370.3

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 3.076981984982439

OPENEYE_Name ~{N},~{N}-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)Cc3nnnn3C(=O)N(C)C

Canonical_SMILES CN(C(=O)n1nnnc1Cc1ccc(cc1)c1ccccc1)C

InChI 1/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

InChI_3D 1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,8,9,6,7,17,12,10,11,13,14,18,19,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s12s13;d13;s18;d19;s13s14s20;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-6.6781,2.1666,0;-5.9372,2.8383,0;-6.4726,1.1879,0;-4.9811,2.5281,0;-5.5165,.8777,0;-3.0737,1.9092,0;-3.6092,.2589,0;-2.1176,1.599,0;-2.653,-.0513,0;-4.7658,1.5462,0;-3.8147,1.2376,0;-1.9024,.6172,0;;.8058,1.5909,0;2.5378,1.5935,0;1.6695,3.0922,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;1.671,2.0922,0;-.061,2.0896,0;-7.1537,2.3209,0;-6.0421,3.3271,0;-6.8445,.8538,0;-4.6106,2.8639,0;-5.4138,.3884,0;-3.1786,2.3981,0;-3.9811,-.0753,0;-1.7472,1.9349,0;-2.5503,-.5406,0;2.2885,1.1602,0;2.7872,2.0269,0;2.9712,1.3442,0;2.1695,3.093,0;1.6687,3.5922,0;1.1695,3.0915,0;-.7969,.7842,0;-1.1055,-.167,0;

Duplicates DB17035

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.sdf

Formula	C₁₇H₁₇N₅O
MW	307.35
InChIKey	GZNIYOXWFCDBBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	2.4606
PSA	63.91
MR	87.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.81742
PM7_Total_Energy_ev	-3541.6415
PM7_Electronic_Energy_ev	-25453.98221
PM7_Dipole_Debye	5.08174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	338.73
PM7_COSMO_Volue_cubic_ang	370.3
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	3.076981984982439
OPENEYE_Name	~{N},~{N}-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)Cc3nnnn3C(=O)N(C)C
Canonical_SMILES	CN(C(=O)n1nnnc1Cc1ccc(cc1)c1ccccc1)C
InChI	1/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChI_3D	1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,8,9,6,7,17,12,10,11,13,14,18,19,20,22,21,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;;s12s13;d13;s18;d19;s13s14s20;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;/rC:-6.6781,2.1666,0;-5.9372,2.8383,0;-6.4726,1.1879,0;-4.9811,2.5281,0;-5.5165,.8777,0;-3.0737,1.9092,0;-3.6092,.2589,0;-2.1176,1.599,0;-2.653,-.0513,0;-4.7658,1.5462,0;-3.8147,1.2376,0;-1.9024,.6172,0;;.8058,1.5909,0;2.5378,1.5935,0;1.6695,3.0922,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;1.671,2.0922,0;-.061,2.0896,0;-7.1537,2.3209,0;-6.0421,3.3271,0;-6.8445,.8538,0;-4.6106,2.8639,0;-5.4138,.3884,0;-3.1786,2.3981,0;-3.9811,-.0753,0;-1.7472,1.9349,0;-2.5503,-.5406,0;2.2885,1.1602,0;2.7872,2.0269,0;2.9712,1.3442,0;2.1695,3.093,0;1.6687,3.5922,0;1.1695,3.0915,0;-.7969,.7842,0;-1.1055,-.167,0;
Duplicates	DB17035
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17035.sdf