CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07729_t0 (7201)

Formula C₁₄H₁₀FN₅O

MW 283.27

InChIKey GAKOBKPDJJGRIL-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.3311

PSA 83.56

MR 73.7859

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.6917

PM7_Total_Energy_ev -3544.38418

PM7_Electronic_Energy_ev -21736.41689

PM7_Dipole_Debye 2.46528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 295.34

PM7_COSMO_Volue_cubic_ang 312.4

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.520156219864995

OPENEYE_Name 3-fluoro-~{N}-[3-(1~{H}-tetrazol-5-yl)phenyl]benzamide

SMILES c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3nnn[nH]3

Canonical_SMILES Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1

InChI 1/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)/f/h16-17H

InChI_3D 1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

AuxInfo 1/1/N:2,1,3,4,6,5,8,7,9,10,12,11,13,14,21,19,15,18,16,17,20/E:(17,18)(19,20)/F:2,1,3,4,6,5,8,7,9,10,12,11,13,14,21,19,18,15,17,16,20/rA:31nCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10;d13;s15;d16;s13s17;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;/rC:-2.6476,-.0553,0;-4.6531,5.1541,0;-1.695,-.3598,0;-4.4391,4.1772,0;-2.8584,.9275,0;-3.9084,5.8292,0;-1.162,1.2914,0;-2.7431,4.5437,0;-.9512,.3086,0;-3.4879,3.8686,0;-2.1167,1.6059,0;-2.9496,5.5274,0;;-3.2781,2.8909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.3265,2.5836,0;-4.02,2.2203,0;-2.2087,6.199,0;-3.018,-.3911,0;-5.1294,5.3063,0;-1.5902,-.8487,0;-4.8096,3.8414,0;-3.3347,1.0797,0;-4.0154,6.3176,0;-.7901,1.6256,0;-2.2675,4.3894,0;.8065,1.0909,0;-1.9556,2.9189,0;

Duplicates DB07729_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.sdf

Formula	C₁₄H₁₀FN₅O
MW	283.27
InChIKey	GAKOBKPDJJGRIL-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.3311
PSA	83.56
MR	73.7859
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.6917
PM7_Total_Energy_ev	-3544.38418
PM7_Electronic_Energy_ev	-21736.41689
PM7_Dipole_Debye	2.46528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	295.34
PM7_COSMO_Volue_cubic_ang	312.4
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.520156219864995
OPENEYE_Name	3-fluoro-~{N}-[3-(1~{H}-tetrazol-5-yl)phenyl]benzamide
SMILES	c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3nnn[nH]3
Canonical_SMILES	Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1
InChI	1/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)/f/h16-17H
InChI_3D	1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
AuxInfo	1/1/N:2,1,3,4,6,5,8,7,9,10,12,11,13,14,21,19,15,18,16,17,20/E:(17,18)(19,20)/F:2,1,3,4,6,5,8,7,9,10,12,11,13,14,21,19,18,15,17,16,20/rA:31nCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10;d13;s15;d16;s13s17;s11s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;/rC:-2.6476,-.0553,0;-4.6531,5.1541,0;-1.695,-.3598,0;-4.4391,4.1772,0;-2.8584,.9275,0;-3.9084,5.8292,0;-1.162,1.2914,0;-2.7431,4.5437,0;-.9512,.3086,0;-3.4879,3.8686,0;-2.1167,1.6059,0;-2.9496,5.5274,0;;-3.2781,2.8909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.3265,2.5836,0;-4.02,2.2203,0;-2.2087,6.199,0;-3.018,-.3911,0;-5.1294,5.3063,0;-1.5902,-.8487,0;-4.8096,3.8414,0;-3.3347,1.0797,0;-4.0154,6.3176,0;-.7901,1.6256,0;-2.2675,4.3894,0;.8065,1.0909,0;-1.9556,2.9189,0;
Duplicates	DB07729_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07729_t0.sdf