CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00738_s0_p0 (827)

Formula C₁₉H₂₄N₄O₂

MW 340.42

InChIKey XDRYMKDFEDOLFX-JODGMDMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 4.4829

PSA 118.2

MR 100.703

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.4414

PM7_Total_Energy_ev -3991.67995

PM7_Electronic_Energy_ev -28051.32992

PM7_Dipole_Debye 8.67644

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 401.34

PM7_COSMO_Volue_cubic_ang 424.06

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.4362495529727313

OPENEYE_Name 4-[5-(4-carbamimidoylphenoxy)pentoxy]benzamidine

SMILES c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N

InChI 1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2

InChI_3D 1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,20,22,21,23,24,25/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/gE:(1,2)/F:m/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;s16;s17;w13;w14;s13;s14;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3287,8.5233,0;-6.0637,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,7.5181,0;-6.0637,7.5181,0;;-5.1962,9.0208,0;0,2.0104,0;-5.1962,7.0104,0;0,-1,0;-5.1962,10.0208,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-4.3301,5.5104,0;-.866,-1.5,0;-4.3301,10.5208,0;.866,-1.5,0;-6.0622,10.5208,0;0,3.0104,0;-5.1962,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.896,8.7739,0;-6.4963,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8949,7.2694,0;-6.4974,7.2694,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.866,-2,0;-4.3301,11.0208,0;1.299,-1.25,0;.866,-2,0;-6.4952,10.2708,0;-6.0622,11.0208,0;

Duplicates DB00738_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.sdf

Formula	C₁₉H₂₄N₄O₂
MW	340.42
InChIKey	XDRYMKDFEDOLFX-JODGMDMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	4.4829
PSA	118.2
MR	100.703
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.4414
PM7_Total_Energy_ev	-3991.67995
PM7_Electronic_Energy_ev	-28051.32992
PM7_Dipole_Debye	8.67644
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	401.34
PM7_COSMO_Volue_cubic_ang	424.06
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.4362495529727313
OPENEYE_Name	4-[5-(4-carbamimidoylphenoxy)pentoxy]benzamidine
SMILES	c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N
InChI	1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/f/h20,22H,21,23H2
InChI_3D	1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,20,22,21,23,24,25/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/gE:(1,2)/F:m/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;s16;s17;w13;w14;s13;s14;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3287,8.5233,0;-6.0637,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3287,7.5181,0;-6.0637,7.5181,0;;-5.1962,9.0208,0;0,2.0104,0;-5.1962,7.0104,0;0,-1,0;-5.1962,10.0208,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-4.3301,5.5104,0;-.866,-1.5,0;-4.3301,10.5208,0;.866,-1.5,0;-6.0622,10.5208,0;0,3.0104,0;-5.1962,6.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.896,8.7739,0;-6.4963,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8949,7.2694,0;-6.4974,7.2694,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.866,-2,0;-4.3301,11.0208,0;1.299,-1.25,0;.866,-2,0;-6.4952,10.2708,0;-6.0622,11.0208,0;
Duplicates	DB00738_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00738_s0_p0.sdf