CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02307_p7 (2577)

Formula C₂₃H₂₆N₃O₆

MW 440.48

InChIKey FOJUHLDAXGNCIP-FDCZYKPZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.7831

PSA 163.4

MR 117.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.56219

PM7_Total_Energy_ev -5509.47681

PM7_Electronic_Energy_ev -48584.85918

PM7_Dipole_Debye 2.97558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.366

PM7_LUMO_Energy_ev 2.213

PM7_COSMO_Area_square_ang 435.46

PM7_COSMO_Volue_cubic_ang 528.39

PM7_Electron_Affinity_ev -2.213

PM7_Ionization_Energy_ev 6.366

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -2.0765

PM7_Electronigativity_ev 2.0765

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 0.5026054610094417

OPENEYE_Name (3~{S})-4-amino-3-[[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]-3-phenyl-propanoyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)NC(C(=O)N)CC(=O)[O-])Cc2ccccc2

Canonical_SMILES OC(=O)C[C@@H](C(=O)N)NC(=O)[C@@H]([NH2+][C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1

InChI 1/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/p-1/fC23H26N3O6/h25-26H,24H2/q-1

InChI_3D 1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/p+1/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,17,20,18,19,11,12,23,21,22,15,13,14,16,24,26,25,29,31,27,28,30,32/E:(3,4)(5,6)(7,8)(9,10)(27,28)(31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;s15;s17;s13s19;s14s18;s16s20;s13;s14s21;s22s23;d13;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s26;/rC:;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5233,0;-.8675,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5181,0;-.8675,9.5181,0;0,2.0104,0;0,9.0104,0;-2.5,5.1444,0;-1,7.0104,0;-3.5,7.1444,0;1,5.0104,0;0,3.0104,0;0,8.0104,0;-2.5,7.1444,0;0,4.0104,0;-2.5,6.1444,0;0,7.0104,0;0,5.0104,0;-3.366,4.6444,0;-1.5,6.1444,0;0,6.0104,0;-1.634,4.6444,0;-1.5,7.8764,0;-4,6.2783,0;1.5,4.1444,0;-4,8.0104,0;1.5,5.8764,0;0,-.5,0;0,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7739,0;-1.3002,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2694,0;-1.3012,9.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-2,7.1444,0;-2.5,7.6444,0;-.5,4.0104,0;.5,4.0104,0;-3,6.1444,0;.5,7.0104,0;-.5,5.0104,0;-3.799,4.8944,0;-3.366,4.1444,0;-1.25,5.7114,0;.5,6.0104,0;-.5,6.0104,0;

Duplicates DB02307_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.sdf

Formula	C₂₃H₂₆N₃O₆
MW	440.48
InChIKey	FOJUHLDAXGNCIP-FDCZYKPZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.7831
PSA	163.4
MR	117.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.56219
PM7_Total_Energy_ev	-5509.47681
PM7_Electronic_Energy_ev	-48584.85918
PM7_Dipole_Debye	2.97558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.366
PM7_LUMO_Energy_ev	2.213
PM7_COSMO_Area_square_ang	435.46
PM7_COSMO_Volue_cubic_ang	528.39
PM7_Electron_Affinity_ev	-2.213
PM7_Ionization_Energy_ev	6.366
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-2.0765
PM7_Electronigativity_ev	2.0765
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	0.5026054610094417
OPENEYE_Name	(3~{S})-4-amino-3-[[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]-3-phenyl-propanoyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)NC(C(=O)N)CC(=O)[O-])Cc2ccccc2
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N)NC(=O)[C@@H]([NH2+][C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1
InChI	1/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/p-1/fC23H26N3O6/h25-26H,24H2/q-1
InChI_3D	1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/p+1/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,17,20,18,19,11,12,23,21,22,15,13,14,16,24,26,25,29,31,27,28,30,32/E:(3,4)(5,6)(7,8)(9,10)(27,28)(31,32)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;s15;s17;s13s19;s14s18;s16s20;s13;s14s21;s22s23;d13;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s26;s26;/rC:;0,11.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,10.5233,0;-.8675,10.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5181,0;-.8675,9.5181,0;0,2.0104,0;0,9.0104,0;-2.5,5.1444,0;-1,7.0104,0;-3.5,7.1444,0;1,5.0104,0;0,3.0104,0;0,8.0104,0;-2.5,7.1444,0;0,4.0104,0;-2.5,6.1444,0;0,7.0104,0;0,5.0104,0;-3.366,4.6444,0;-1.5,6.1444,0;0,6.0104,0;-1.634,4.6444,0;-1.5,7.8764,0;-4,6.2783,0;1.5,4.1444,0;-4,8.0104,0;1.5,5.8764,0;0,-.5,0;0,11.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,10.7739,0;-1.3002,10.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.2694,0;-1.3012,9.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-2,7.1444,0;-2.5,7.6444,0;-.5,4.0104,0;.5,4.0104,0;-3,6.1444,0;.5,7.0104,0;-.5,5.0104,0;-3.799,4.8944,0;-3.366,4.1444,0;-1.25,5.7114,0;.5,6.0104,0;-.5,6.0104,0;
Duplicates	DB02307_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02307_p7.sdf