CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06532_s0_p0_t0 (5904)

Formula C₂₀H₂₀N₄O₃

MW 364.4

InChIKey UKOQVLAXCBRRGH-KWWUYQCLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.5476

PSA 103.36

MR 104.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.95613

PM7_Total_Energy_ev -4351.57085

PM7_Electronic_Energy_ev -31886.40553

PM7_Dipole_Debye 0.81672

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 400.92

PM7_COSMO_Volue_cubic_ang 437.01

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.3960826063970395

OPENEYE_Name ~{N}-methoxy-4-[5-[4-(~{N}-methoxycarbamimidoyl)phenyl]-2-furyl]benzamidine

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=N)NOC)C(=N)NOC

Canonical_SMILES CONC(=N)c1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(=N)NOC

InChI 1/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)/f/h21-24H

InChI_3D 1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,26,27,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;w17;w18;s17;s18;s15s16;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-4.1211,2.1895,0;5.1291,2.1857,0;-6.558,1.1593,0;7.5651,1.1531,0;-4.3294,3.1676,0;5.3384,3.1636,0;-4.864,1.5201,0;5.8714,1.5156,0;.5008,1.5426,0;-5.8152,1.8287,0;6.8228,1.8232,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.2233,.7878,0;-6.8928,1.5307,0;-6.9295,.8245,0;7.23,.782,0;7.9001,1.5242,0;7.9362,.818,0;-4.805,3.3219,0;5.8142,3.3174,0;-4.7598,1.031,0;5.7667,1.0266,0;

Duplicates DB06532_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.sdf

Formula	C₂₀H₂₀N₄O₃
MW	364.4
InChIKey	UKOQVLAXCBRRGH-KWWUYQCLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.5476
PSA	103.36
MR	104.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.95613
PM7_Total_Energy_ev	-4351.57085
PM7_Electronic_Energy_ev	-31886.40553
PM7_Dipole_Debye	0.81672
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	400.92
PM7_COSMO_Volue_cubic_ang	437.01
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.3960826063970395
OPENEYE_Name	~{N}-methoxy-4-[5-[4-(~{N}-methoxycarbamimidoyl)phenyl]-2-furyl]benzamidine
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(=N)NOC)C(=N)NOC
Canonical_SMILES	CONC(=N)c1ccc(cc1)c1ccc(o1)c1ccc(cc1)C(=N)NOC
InChI	1/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)/f/h21-24H
InChI_3D	1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,23,24,26,27,25/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;s13;s14;;;w17;w18;s17;s18;s15s16;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.4712,2.238,0;3.0051,.5871,0;-2.9548,.899,0;-2.4193,2.5493,0;3.4277,2.5473,0;3.9615,.8964,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-4.1211,2.1895,0;5.1291,2.1857,0;-6.558,1.1593,0;7.5651,1.1531,0;-4.3294,3.1676,0;5.3384,3.1636,0;-4.864,1.5201,0;5.8714,1.5156,0;.5008,1.5426,0;-5.8152,1.8287,0;6.8228,1.8232,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.0996,2.5725,0;2.8997,.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.2233,.7878,0;-6.8928,1.5307,0;-6.9295,.8245,0;7.23,.782,0;7.9001,1.5242,0;7.9362,.818,0;-4.805,3.3219,0;5.8142,3.3174,0;-4.7598,1.031,0;5.7667,1.0266,0;
Duplicates	DB06532_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06532_s0_p0_t0.sdf