CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03608_s0_p7 (3889)

Formula C₁₄H₁₇N₇

MW 283.34

InChIKey XNYZHCFCZNMTFY-MKGREPCQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 4.467

PSA 140.83

MR 85.2953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 449.34435

PM7_Total_Energy_ev -3236.27589

PM7_Electronic_Energy_ev -21846.54639

PM7_Dipole_Debye 7.1095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.208

PM7_LUMO_Energy_ev -6.535

PM7_COSMO_Area_square_ang 325.37

PM7_COSMO_Volue_cubic_ang 338.55

PM7_Electron_Affinity_ev 6.535

PM7_Ionization_Energy_ev 14.208

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -10.3715

PM7_Electronigativity_ev 10.3715

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 14.019029356184022

OPENEYE_Name [amino-[4-[(~{E})-[4-[amino(azaniumylidene)methyl]anilino]azo]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)N=NNc2ccc(cc2)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1ccc(cc1)N/N=N/c1ccc(cc1)C(=[NH2])N

InChI 1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2/fC14H17N7/h19H,15-18H2/q+2

InChI_3D 1S/C14H17N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,15-18H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,20,17,21,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/gE:(1,2)/F:3,4,1,2,7,8,5,6,10,9,12,11,14,13,16,20,15,19,21,17,18/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCN+N+NNNNNHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;s11;w17;s13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8765,6.5181,0;1.744,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;.0059,6.0155,0;.8734,4.513,0;;1.7411,6.0156,0;0,2.0104,0;0,5.0104,0;0,-1,0;2.6071,6.5156,0;.866,-1.5,0;2.6071,7.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;3.4731,6.0156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,7.0181,0;2.1773,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4263,6.2668,0;.8749,4.013,0;.866,-2,0;3.0401,7.7656,0;-.866,-2,0;-1.299,-1.25,0;3.4731,5.5156,0;3.9061,6.2656,0;-1.299,4.7604,0;1.299,-1.25,0;2.1741,7.7656,0;

Duplicates DB03608_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.sdf

Formula	C₁₄H₁₇N₇
MW	283.34
InChIKey	XNYZHCFCZNMTFY-MKGREPCQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	4.467
PSA	140.83
MR	85.2953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	449.34435
PM7_Total_Energy_ev	-3236.27589
PM7_Electronic_Energy_ev	-21846.54639
PM7_Dipole_Debye	7.1095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.208
PM7_LUMO_Energy_ev	-6.535
PM7_COSMO_Area_square_ang	325.37
PM7_COSMO_Volue_cubic_ang	338.55
PM7_Electron_Affinity_ev	6.535
PM7_Ionization_Energy_ev	14.208
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-10.3715
PM7_Electronigativity_ev	10.3715
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	14.019029356184022
OPENEYE_Name	[amino-[4-[(~{E})-[4-[amino(azaniumylidene)methyl]anilino]azo]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)N=NNc2ccc(cc2)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1ccc(cc1)N/N=N/c1ccc(cc1)C(=[NH2])N
InChI	1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2/fC14H17N7/h19H,15-18H2/q+2
InChI_3D	1S/C14H17N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,15-18H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,16,20,17,21,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/gE:(1,2)/F:3,4,1,2,7,8,5,6,10,9,12,11,14,13,16,20,15,19,21,17,18/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCN+N+NNNNNHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;s11;w17;s13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8765,6.5181,0;1.744,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;.0059,6.0155,0;.8734,4.513,0;;1.7411,6.0156,0;0,2.0104,0;0,5.0104,0;0,-1,0;2.6071,6.5156,0;.866,-1.5,0;2.6071,7.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;3.4731,6.0156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,7.0181,0;2.1773,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4263,6.2668,0;.8749,4.013,0;.866,-2,0;3.0401,7.7656,0;-.866,-2,0;-1.299,-1.25,0;3.4731,5.5156,0;3.9061,6.2656,0;-1.299,4.7604,0;1.299,-1.25,0;2.1741,7.7656,0;
Duplicates	DB03608_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p7.sdf