CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11521_p7 (9257)

Formula C₁₉H₂₂N₆O

MW 350.42

InChIKey SCEVFJUWLLRELN-AGAULJJFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.49

logP 2.1334

PSA 112.89

MR 119.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.26188

PM7_Total_Energy_ev -4028.57688

PM7_Electronic_Energy_ev -30678.39862

PM7_Dipole_Debye 11.11826

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.925

PM7_LUMO_Energy_ev -6.109

PM7_COSMO_Area_square_ang 385.73

PM7_COSMO_Volue_cubic_ang 413.36

PM7_Electron_Affinity_ev 6.109

PM7_Ionization_Energy_ev 13.925

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -10.017

PM7_Electronigativity_ev 10.017

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 12.83780565506653

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

SMILES c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=[NH+]CCN3)C4=[NH+]CCN4

Canonical_SMILES O=C(Nc1cccc(c1)C1=[NH]CCN1)Nc1cccc(c1)C1=[NH]CCN1

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)/p+2/fC19H22N6O/h20-25H/q+2

InChI_3D 1S/C19H22N6O/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/h1-6,11-12,20-23H,7-10H2,(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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/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;1.2948,-.4048,0;7.5008,-4.0699,0;

Duplicates DB11521_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.sdf

Formula	C₁₉H₂₂N₆O
MW	350.42
InChIKey	SCEVFJUWLLRELN-AGAULJJFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.49
logP	2.1334
PSA	112.89
MR	119.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.26188
PM7_Total_Energy_ev	-4028.57688
PM7_Electronic_Energy_ev	-30678.39862
PM7_Dipole_Debye	11.11826
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.925
PM7_LUMO_Energy_ev	-6.109
PM7_COSMO_Area_square_ang	385.73
PM7_COSMO_Volue_cubic_ang	413.36
PM7_Electron_Affinity_ev	6.109
PM7_Ionization_Energy_ev	13.925
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-10.017
PM7_Electronigativity_ev	10.017
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	12.83780565506653
OPENEYE_Name	1,3-bis[3-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=[NH+]CCN3)C4=[NH+]CCN4
Canonical_SMILES	O=C(Nc1cccc(c1)C1=[NH]CCN1)Nc1cccc(c1)C1=[NH]CCN1
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)/p+2/fC19H22N6O/h20-25H/q+2
InChI_3D	1S/C19H22N6O/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/h1-6,11-12,20-23H,7-10H2,(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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;/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;1.2948,-.4048,0;7.5008,-4.0699,0;
Duplicates	DB11521_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11521_p7.sdf