CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03608_s0_p0 (3888)

Formula C₁₄H₁₅N₇

MW 281.32

InChIKey XNYZHCFCZNMTFY-SYAMMTJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 4.0386

PSA 136.49

MR 83.3699

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.42995

PM7_Total_Energy_ev -3222.4608

PM7_Electronic_Energy_ev -21293.002

PM7_Dipole_Debye 6.27679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 320.97

PM7_COSMO_Volue_cubic_ang 335.31

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 3.1633656261544143

OPENEYE_Name 4-[(2~{E})-2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine

SMILES c1cc(ccc1C(=N)N)N=NNc2ccc(cc2)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)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)/f/h15,17,19H,16,18H2

InChI_3D 1S/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)

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)/rA:36nCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s11;w17;s13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;0,-1,0;-4.3391,6.5156,0;-.866,-1.5,0;-5.2052,6.0156,0;0,3.0104,0;-.866,3.5104,0;.866,-1.5,0;-4.3391,7.5156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-.866,-2,0;-5.6382,6.2656,0;1.299,-1.25,0;.866,-2,0;-3.9061,7.7656,0;-4.7721,7.7656,0;-.433,4.7604,0;

Duplicates DB03608_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.sdf

Formula	C₁₄H₁₅N₇
MW	281.32
InChIKey	XNYZHCFCZNMTFY-SYAMMTJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	4.0386
PSA	136.49
MR	83.3699
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.42995
PM7_Total_Energy_ev	-3222.4608
PM7_Electronic_Energy_ev	-21293.002
PM7_Dipole_Debye	6.27679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	320.97
PM7_COSMO_Volue_cubic_ang	335.31
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	3.1633656261544143
OPENEYE_Name	4-[(2~{E})-2-(4-carbamimidoylphenyl)iminohydrazino]benzamidine
SMILES	c1cc(ccc1C(=N)N)N=NNc2ccc(cc2)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)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)/f/h15,17,19H,16,18H2
InChI_3D	1S/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)
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)/rA:36nCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s11;w17;s13;s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;0,-1,0;-4.3391,6.5156,0;-.866,-1.5,0;-5.2052,6.0156,0;0,3.0104,0;-.866,3.5104,0;.866,-1.5,0;-4.3391,7.5156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-.866,-2,0;-5.6382,6.2656,0;1.299,-1.25,0;.866,-2,0;-3.9061,7.7656,0;-4.7721,7.7656,0;-.433,4.7604,0;
Duplicates	DB03608_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03608_s0_p0.sdf