CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07985_s0_p0 (7498)

Formula C₂₀H₂₄N₄O₂

MW 352.44

InChIKey PVALLOSAENRPQO-UBDFAHDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 4.1343

PSA 126.04

MR 103.743

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.94958

PM7_Total_Energy_ev -4115.3907

PM7_Electronic_Energy_ev -32428.6868

PM7_Dipole_Debye 7.03097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 394.61

PM7_COSMO_Volue_cubic_ang 444.87

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.7897981364645403

OPENEYE_Name methyl (3~{S})-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

SMILES c1cc(cc(c1)C(CC(=O)OC)CCc2ccc(cc2)C(=N)N)C(=N)N

Canonical_SMILES COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N

InChI 1/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2

InChI_3D 1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1

AuxInfo 1/1/N:16,1,5,2,6,7,17,3,4,19,8,18,11,9,12,20,10,15,13,14,21,23,22,24,25,26/E:(5,6)(8,9)(21,22)(23,24)/F:m/E:(5,6)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;s11;s15;s17;s12s18s19;w13;w14;s13;s14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;;-4.5129,2.8929,0;-4.5129,4.6279,0;-.8675,1.5027,0;-3.5077,2.8929,0;-3.5077,4.6279,0;.8675,1.5027,0;-5.0104,3.7604,0;.8675,.4975,0;-3,3.7604,0;0,2.0104,0;-6.0104,3.7604,0;1.7328,-.0038,0;2,3.7604,0;3.5,2.8944,0;-2,3.7604,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-6.5104,4.6264,0;2.5995,.495,0;-6.5104,2.8944,0;1.7313,-1.0038,0;2.5,4.6264,0;2.5,2.8944,0;-1.3001,.2469,0;0,-.5,0;-4.7635,2.4603,0;-4.7635,5.0605,0;-1.3012,1.7514,0;-3.259,2.4592,0;-3.259,5.0616,0;1.3012,1.7514,0;3.5,2.3944,0;3.5,3.3944,0;4,2.8944,0;-2,3.2604,0;-2,4.2604,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;0,4.2604,0;-7.0104,4.6264,0;3.0322,.2444,0;-6.2604,2.4614,0;-7.0104,2.8944,0;1.298,-1.2531,0;2.164,-1.2544,0;

Duplicates DB07985_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.sdf

Formula	C₂₀H₂₄N₄O₂
MW	352.44
InChIKey	PVALLOSAENRPQO-UBDFAHDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	4.1343
PSA	126.04
MR	103.743
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.94958
PM7_Total_Energy_ev	-4115.3907
PM7_Electronic_Energy_ev	-32428.6868
PM7_Dipole_Debye	7.03097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	394.61
PM7_COSMO_Volue_cubic_ang	444.87
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.7897981364645403
OPENEYE_Name	methyl (3~{S})-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
SMILES	c1cc(cc(c1)C(CC(=O)OC)CCc2ccc(cc2)C(=N)N)C(=N)N
Canonical_SMILES	COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N
InChI	1/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2
InChI_3D	1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
AuxInfo	1/1/N:16,1,5,2,6,7,17,3,4,19,8,18,11,9,12,20,10,15,13,14,21,23,22,24,25,26/E:(5,6)(8,9)(21,22)(23,24)/F:m/E:(5,6)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;s11;s15;s17;s12s18s19;w13;w14;s13;s14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;;-4.5129,2.8929,0;-4.5129,4.6279,0;-.8675,1.5027,0;-3.5077,2.8929,0;-3.5077,4.6279,0;.8675,1.5027,0;-5.0104,3.7604,0;.8675,.4975,0;-3,3.7604,0;0,2.0104,0;-6.0104,3.7604,0;1.7328,-.0038,0;2,3.7604,0;3.5,2.8944,0;-2,3.7604,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-6.5104,4.6264,0;2.5995,.495,0;-6.5104,2.8944,0;1.7313,-1.0038,0;2.5,4.6264,0;2.5,2.8944,0;-1.3001,.2469,0;0,-.5,0;-4.7635,2.4603,0;-4.7635,5.0605,0;-1.3012,1.7514,0;-3.259,2.4592,0;-3.259,5.0616,0;1.3012,1.7514,0;3.5,2.3944,0;3.5,3.3944,0;4,2.8944,0;-2,3.2604,0;-2,4.2604,0;1,4.2604,0;1,3.2604,0;-1,3.2604,0;-1,4.2604,0;0,4.2604,0;-7.0104,4.6264,0;3.0322,.2444,0;-6.2604,2.4614,0;-7.0104,2.8944,0;1.298,-1.2531,0;2.164,-1.2544,0;
Duplicates	DB07985_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07985_s0_p0.sdf