CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11521_p0 (9256)

Formula C₁₉H₂₀N₆O

MW 348.41

InChIKey SCEVFJUWLLRELN-DBACQZQINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.705

PSA 89.91

MR 117.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.3063

PM7_Total_Energy_ev -4014.97386

PM7_Electronic_Energy_ev -29911.1167

PM7_Dipole_Debye 0.08332

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 379.38

PM7_COSMO_Volue_cubic_ang 406.52

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.5224652027837773

OPENEYE_Name 1,3-bis[3-(4,5-dihydro-1~{H}-imidazol-2-yl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4

Canonical_SMILES O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1

InChI 1/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)/f/h20,22,24-25H

InChI_3D 1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,16,18,17,19,7,8,9,10,11,12,13,14,15,20,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,18,16,19,17,7,8,9,10,11,12,13,14,15,22,20,23,21,24,25,26/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(20,22)(21,23)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10;;;;s16;s17;d13s16;d14s17;s13s18;s14s19;s11s15;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;/rC:3.4253,2.5492,0;3.8773,-3.7018,0;2.4752,2.2373,0;4.6225,-4.3687,0;4.1724,1.8766,0;4.0862,-2.7186,0;3.0117,.5871,0;5.7833,-3.0791,0;2.2646,1.2597,0;5.5745,-4.0623,0;3.9694,.8922,0;5.0403,-2.4022,0;1.3131,.9519,0;6.3167,-4.7325,0;4.5048,-.755,0;;7.7976,-5.3937,0;-.3065,.9519,0;7.1265,-6.1351,0;1.0014,0,0;7.2969,-4.5265,0;.5007,1.5426,0;6.2114,-5.7314,0;4.7126,.2232,0;5.2481,-1.424,0;3.5538,-1.0641,0;3.5285,3.0384,0;3.402,-3.8571,0;2.1036,2.5718,0;4.5186,-4.8578,0;4.6475,2.0326,0;3.7136,-2.3851,0;2.9063,.0984,0;6.2593,-2.9259,0;.0518,-.4973,0;-.4893,-.1031,0;8.2024,-5.1002,0;8.1315,-5.7659,0;-.7634,.7488,0;-.5571,1.3846,0;7.5308,-6.4292,0;6.8771,-6.5684,0;.4999,2.0426,0;5.7787,-5.982,0;5.1881,.3777,0;5.7236,-1.2695,0;

Duplicates DB11521_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.sdf

Formula	C₁₉H₂₀N₆O
MW	348.41
InChIKey	SCEVFJUWLLRELN-DBACQZQINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.705
PSA	89.91
MR	117.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.3063
PM7_Total_Energy_ev	-4014.97386
PM7_Electronic_Energy_ev	-29911.1167
PM7_Dipole_Debye	0.08332
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	379.38
PM7_COSMO_Volue_cubic_ang	406.52
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.5224652027837773
OPENEYE_Name	1,3-bis[3-(4,5-dihydro-1~{H}-imidazol-2-yl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4
Canonical_SMILES	O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1
InChI	1/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)/f/h20,22,24-25H
InChI_3D	1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,16,18,17,19,7,8,9,10,11,12,13,14,15,20,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)/gE:(1,2)/F:1,2,3,4,5,6,18,16,19,17,7,8,9,10,11,12,13,14,15,22,20,23,21,24,25,26/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)(15,16)(17,18)(20,22)(21,23)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10;;;;s16;s17;d13s16;d14s17;s13s18;s14s19;s11s15;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;/rC:3.4253,2.5492,0;3.8773,-3.7018,0;2.4752,2.2373,0;4.6225,-4.3687,0;4.1724,1.8766,0;4.0862,-2.7186,0;3.0117,.5871,0;5.7833,-3.0791,0;2.2646,1.2597,0;5.5745,-4.0623,0;3.9694,.8922,0;5.0403,-2.4022,0;1.3131,.9519,0;6.3167,-4.7325,0;4.5048,-.755,0;;7.7976,-5.3937,0;-.3065,.9519,0;7.1265,-6.1351,0;1.0014,0,0;7.2969,-4.5265,0;.5007,1.5426,0;6.2114,-5.7314,0;4.7126,.2232,0;5.2481,-1.424,0;3.5538,-1.0641,0;3.5285,3.0384,0;3.402,-3.8571,0;2.1036,2.5718,0;4.5186,-4.8578,0;4.6475,2.0326,0;3.7136,-2.3851,0;2.9063,.0984,0;6.2593,-2.9259,0;.0518,-.4973,0;-.4893,-.1031,0;8.2024,-5.1002,0;8.1315,-5.7659,0;-.7634,.7488,0;-.5571,1.3846,0;7.5308,-6.4292,0;6.8771,-6.5684,0;.4999,2.0426,0;5.7787,-5.982,0;5.1881,.3777,0;5.7236,-1.2695,0;
Duplicates	DB11521_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p0.sdf