CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06635_s0_p0_t0 (5971)

Formula C₂₅H₂₆N₄O₄

MW 446.5

InChIKey PFGVNLZDWRZPJW-VLTFUZRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.8183

PSA 128.74

MR 130.13

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.94517

PM7_Total_Energy_ev -5345.7236

PM7_Electronic_Energy_ev -45475.51622

PM7_Dipole_Debye 3.62533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 464.06

PM7_COSMO_Volue_cubic_ang 549.14

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.2842616784693752

OPENEYE_Name methyl (2~{S},3~{R})-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

SMILES c1cc(cc(c1)CC(C(=O)OC)C(C)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-])C(=N)N

Canonical_SMILES COC(=O)[C@H]([C@H](NC(=O)c1ccc(cc1)C1CCN(CC1)O)C)Cc1cccc(c1)C(=N)N

InChI 1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/f/h26,28H,27H2

InChI_3D 1S/C25H32N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-9,14,16,19,22,32H,10-13,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22+/m1/s1

AuxInfo 1/1/N:21,22,1,7,4,2,3,5,6,8,9,11,12,10,23,25,17,13,14,15,16,24,18,19,20,26,28,29,27,31,32,30,33/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:(6,7)(8,9)(10,11)(12,13)/CRV:29.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;d8;s9;s2d3;s8d9s13;s5d6;s4d10;d7s10;s16;s15;;;;s17;s20s23;s21s24;w18;s11d12;s18;s19s25;s27;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;/rC:5.3789,-4.6429,0;-.8675,-1.4975,0;.8675,-1.4975,0;5.8764,-5.5104,0;-.8675,-2.5027,0;.8675,-2.5027,0;4.3737,-4.6429,0;-.8675,.4975,0;.8675,.4975,0;4.3737,-6.3779,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;5.3789,-6.3779,0;3.866,-5.5104,0;5.8802,-7.2432,0;0,-4.0104,0;1.866,-6.5104,0;-.134,-5.5104,0;1,-8.0104,0;2.866,-5.5104,0;1.866,-5.5104,0;.866,-5.5104,0;5.3814,-8.1099,0;0,2.0104,0;6.8802,-7.2417,0;.866,-4.5104,0;0,3.0104,0;-.866,-4.5104,0;2.7321,-7.0104,0;1,-7.0104,0;5.6296,-4.2103,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;6.3764,-5.5104,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;4.125,-4.2092,0;-1.3001,.2469,0;1.3001,.2469,0;4.125,-6.8116,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-5.0104,0;-.634,-5.5104,0;-.134,-6.0104,0;.5,-8.0104,0;1.5,-8.0104,0;1,-8.5104,0;2.866,-5.0104,0;2.866,-6.0104,0;1.866,-5.0104,0;.866,-6.0104,0;5.6321,-8.5426,0;7.1296,-6.8084,0;7.1308,-7.6744,0;1.299,-4.2604,0;

Duplicates DB06635_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.sdf

Formula	C₂₅H₂₆N₄O₄
MW	446.5
InChIKey	PFGVNLZDWRZPJW-VLTFUZRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.8183
PSA	128.74
MR	130.13
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.94517
PM7_Total_Energy_ev	-5345.7236
PM7_Electronic_Energy_ev	-45475.51622
PM7_Dipole_Debye	3.62533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	464.06
PM7_COSMO_Volue_cubic_ang	549.14
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.2842616784693752
OPENEYE_Name	methyl (2~{S},3~{R})-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate
SMILES	c1cc(cc(c1)CC(C(=O)OC)C(C)NC(=O)c2ccc(cc2)c3cc[n+](cc3)[O-])C(=N)N
Canonical_SMILES	COC(=O)[C@H]([C@H](NC(=O)c1ccc(cc1)C1CCN(CC1)O)C)Cc1cccc(c1)C(=N)N
InChI	1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/f/h26,28H,27H2
InChI_3D	1S/C25H32N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-9,14,16,19,22,32H,10-13,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22+/m1/s1
AuxInfo	1/1/N:21,22,1,7,4,2,3,5,6,8,9,11,12,10,23,25,17,13,14,15,16,24,18,19,20,26,28,29,27,31,32,30,33/E:(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:(6,7)(8,9)(10,11)(12,13)/CRV:29.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;d8;s9;s2d3;s8d9s13;s5d6;s4d10;d7s10;s16;s15;;;;s17;s20s23;s21s24;w18;s11d12;s18;s19s25;s27;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;s28;s28;s29;/rC:5.3789,-4.6429,0;-.8675,-1.4975,0;.8675,-1.4975,0;5.8764,-5.5104,0;-.8675,-2.5027,0;.8675,-2.5027,0;4.3737,-4.6429,0;-.8675,.4975,0;.8675,.4975,0;4.3737,-6.3779,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;5.3789,-6.3779,0;3.866,-5.5104,0;5.8802,-7.2432,0;0,-4.0104,0;1.866,-6.5104,0;-.134,-5.5104,0;1,-8.0104,0;2.866,-5.5104,0;1.866,-5.5104,0;.866,-5.5104,0;5.3814,-8.1099,0;0,2.0104,0;6.8802,-7.2417,0;.866,-4.5104,0;0,3.0104,0;-.866,-4.5104,0;2.7321,-7.0104,0;1,-7.0104,0;5.6296,-4.2103,0;-1.3001,-1.2469,0;1.3001,-1.2469,0;6.3764,-5.5104,0;-1.3012,-2.7514,0;1.3012,-2.7514,0;4.125,-4.2092,0;-1.3001,.2469,0;1.3001,.2469,0;4.125,-6.8116,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.134,-5.0104,0;-.634,-5.5104,0;-.134,-6.0104,0;.5,-8.0104,0;1.5,-8.0104,0;1,-8.5104,0;2.866,-5.0104,0;2.866,-6.0104,0;1.866,-5.0104,0;.866,-6.0104,0;5.6321,-8.5426,0;7.1296,-6.8084,0;7.1308,-7.6744,0;1.299,-4.2604,0;
Duplicates	DB06635_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06635_s0_p0_t0.sdf