CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14753_s0_p0 (12005)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey TUESWZZJYCLFNL-SYFXXXOBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 3.7308

PSA 119.97

MR 86.3632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.63638

PM7_Total_Energy_ev -3219.81699

PM7_Electronic_Energy_ev -21373.94215

PM7_Dipole_Debye 2.055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 321.35

PM7_COSMO_Volue_cubic_ang 340.58

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.289420985424193

OPENEYE_Name 4-[(~{E})-2-(4-carbamimidoylphenyl)vinyl]-3-hydroxy-benzamidine

SMILES c1cc(ccc1C=Cc2ccc(cc2O)C(=N)N)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N

InChI 1/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/f/h17,19H,18,20H2

InChI_3D 1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+

AuxInfo 1/1/N:13,1,2,14,3,4,6,5,7,8,11,9,10,12,15,16,17,19,18,20,21/E:(2,3)(5,6)(17,18)(19,20)/F:m/E:(2,3)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;s11w13;s9;s10;w15;w16;s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,-4.0001,0;-.006,-3,0;1.7291,-4.0051,0;;0,2.0104,0;.8571,-4.5051,0;.866,-2.5,0;1.738,-3,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.8527,-5.5051,0;-.866,3.5104,0;-.0155,-6.0013,0;.866,3.5104,0;1.7165,-6.0089,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,-4.2488,0;-.4386,-2.7494,0;2.1606,-4.2577,0;-.433,-1.25,0;1.299,-1.25,0;-.866,4.0104,0;-.0177,-6.5013,0;1.299,3.2604,0;.866,4.0104,0;2.1506,-5.7608,0;1.7143,-6.5089,0;2.607,-2.0026,0;

Duplicates DB14753_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	TUESWZZJYCLFNL-SYFXXXOBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	3.7308
PSA	119.97
MR	86.3632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.63638
PM7_Total_Energy_ev	-3219.81699
PM7_Electronic_Energy_ev	-21373.94215
PM7_Dipole_Debye	2.055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	321.35
PM7_COSMO_Volue_cubic_ang	340.58
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.289420985424193
OPENEYE_Name	4-[(~{E})-2-(4-carbamimidoylphenyl)vinyl]-3-hydroxy-benzamidine
SMILES	c1cc(ccc1C=Cc2ccc(cc2O)C(=N)N)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N
InChI	1/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/f/h17,19H,18,20H2
InChI_3D	1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+
AuxInfo	1/1/N:13,1,2,14,3,4,6,5,7,8,11,9,10,12,15,16,17,19,18,20,21/E:(2,3)(5,6)(17,18)(19,20)/F:m/E:(2,3)(5,6)/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;s11w13;s9;s10;w15;w16;s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,-4.0001,0;-.006,-3,0;1.7291,-4.0051,0;;0,2.0104,0;.8571,-4.5051,0;.866,-2.5,0;1.738,-3,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.8527,-5.5051,0;-.866,3.5104,0;-.0155,-6.0013,0;.866,3.5104,0;1.7165,-6.0089,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,-4.2488,0;-.4386,-2.7494,0;2.1606,-4.2577,0;-.433,-1.25,0;1.299,-1.25,0;-.866,4.0104,0;-.0177,-6.5013,0;1.299,3.2604,0;.866,4.0104,0;2.1506,-5.7608,0;1.7143,-6.5089,0;2.607,-2.0026,0;
Duplicates	DB14753_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14753_s0_p0.sdf