CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04037 (4332)

Formula C₁₅H₁₃Cl₂N₅

MW 334.21

InChIKey UOUXILZUBDIWQU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.7133

PSA 57.7

MR 87.3787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.99088

PM7_Total_Energy_ev -3480.071

PM7_Electronic_Energy_ev -24738.09081

PM7_Dipole_Debye 2.23562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 326.75

PM7_COSMO_Volue_cubic_ang 371.56

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.7664022824536376

OPENEYE_Name ~{N},~{N}-bis[(4-chlorophenyl)methyl]-2~{H}-tetrazol-5-amine

SMILES c1cc(ccc1CN(c2nn[nH]n2)Cc3ccc(cc3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(cc1)Cl

InChI 1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)/f/h20H

InChI_3D 1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,16,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/F:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,17,16,19,18,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)/rA:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;d13;d16;s17s18;s13s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;/rC:-2.2257,-2.0078,0;-3.3872,-.7189,0;-2.32,2.5706,0;-.6231,2.932,0;-2.9724,-2.6807,0;-4.1339,-1.3919,0;-2.5294,3.5537,0;-.8325,3.9152,0;-2.4369,-1.0303,0;-1.3679,2.2647,0;-3.9303,-2.3762,0;-1.7867,4.231,0;;-1.694,-.3609,0;-1.1595,1.2867,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-4.6732,-3.0456,0;-1.9951,5.2091,0;-1.7499,-2.1614,0;-3.4907,-.2298,0;-2.6909,2.2353,0;-.1477,2.777,0;-2.8668,-3.1694,0;-4.6091,-1.2362,0;-3.0055,3.7066,0;-.4601,4.2488,0;-2.0288,.0106,0;-1.3593,-.7323,0;-.6705,1.3908,0;-1.6486,1.1825,0;2.0955,.1538,0;

Duplicates DB04037

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.sdf

Formula	C₁₅H₁₃Cl₂N₅
MW	334.21
InChIKey	UOUXILZUBDIWQU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.7133
PSA	57.7
MR	87.3787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.99088
PM7_Total_Energy_ev	-3480.071
PM7_Electronic_Energy_ev	-24738.09081
PM7_Dipole_Debye	2.23562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	326.75
PM7_COSMO_Volue_cubic_ang	371.56
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.7664022824536376
OPENEYE_Name	~{N},~{N}-bis[(4-chlorophenyl)methyl]-2~{H}-tetrazol-5-amine
SMILES	c1cc(ccc1CN(c2nn[nH]n2)Cc3ccc(cc3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(cc1)Cl
InChI	1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)/f/h20H
InChI_3D	1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,16,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/F:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,17,16,19,18,20/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)/rA:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;d13;d16;s17s18;s13s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s19;/rC:-2.2257,-2.0078,0;-3.3872,-.7189,0;-2.32,2.5706,0;-.6231,2.932,0;-2.9724,-2.6807,0;-4.1339,-1.3919,0;-2.5294,3.5537,0;-.8325,3.9152,0;-2.4369,-1.0303,0;-1.3679,2.2647,0;-3.9303,-2.3762,0;-1.7867,4.231,0;;-1.694,-.3609,0;-1.1595,1.2867,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.9512,.3086,0;-4.6732,-3.0456,0;-1.9951,5.2091,0;-1.7499,-2.1614,0;-3.4907,-.2298,0;-2.6909,2.2353,0;-.1477,2.777,0;-2.8668,-3.1694,0;-4.6091,-1.2362,0;-3.0055,3.7066,0;-.4601,4.2488,0;-2.0288,.0106,0;-1.3593,-.7323,0;-.6705,1.3908,0;-1.6486,1.1825,0;2.0955,.1538,0;
Duplicates	DB04037
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04037.sdf