CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02276_t1 (2540)

Formula C₁₈H₂₆N₃O₈P

MW 443.39

InChIKey HARXAJAHMRMERT-YFCKVDKNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.34

logP 3.7194

PSA 180.59

MR 112.72

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.08553

PM7_Total_Energy_ev -5661.35735

PM7_Electronic_Energy_ev -46901.86854

PM7_Dipole_Debye 8.95175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.638

PM7_LUMO_Energy_ev 3.526

PM7_COSMO_Area_square_ang 430.82

PM7_COSMO_Volue_cubic_ang 505.48

PM7_Electron_Affinity_ev -3.526

PM7_Ionization_Energy_ev 1.638

PM7_Energy_Gap_ev 5.164

PM7_Global_Hardness_ev 2.582

PM7_Global_Softness_ev 0.3872966692486445

PM7_Chemical_Potential_ev 0.944

PM7_Electronigativity_ev -0.944

PM7_Back_Donation_Energy_ev -0.6455

PM7_Electrophilicity_ev 0.17256700232378003

OPENEYE_Name [(1~{S})-1-[[(1~{S})-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl]pentyl] phosphate

SMILES c1cc(ccc1NC(=O)C(CC(C)C)NC(=O)C(CCCC)OP(=O)([O-])[O-])N(=O)=O

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)CC(C)C)OP(=O)(O)O

InChI 1/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/p-2/fC18H26N3O8P/h19-20H/q-2

InChI_3D 1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,3,4,15,18,5,6,16,17,7,8,19,20,21,23,24,22,25,26,27,28,29,30/E:(2,3)(7,8)(9,10)(24,25)(26,27,28)/F:m/E:m/CRV:21.5/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s9;s12;s13;;s7s15;s8s14;s10s11s15;s5s7;s8s16;s6;d21;d7;d8;d21;;;;s17;d26s27s28s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.634,-3.366,0;-5.634,-3.366,0;2.866,-3.5,0;3.866,-2.5,0;-4.634,-3.366,0;-3.634,-3.366,0;-2.634,-3.366,0;1.866,-2.5,0;.866,-2.5,0;-1.634,-3.366,0;2.866,-2.5,0;0,-1,0;-.134,-2.5,0;0,3.0104,0;-.866,3.5104,0;1.7321,-1,0;-.134,-4.2321,0;.866,3.5104,0;-1.634,-6.366,0;-2.634,-5.366,0;-.634,-5.366,0;-1.634,-4.366,0;-1.634,-5.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.634,-2.866,0;-5.634,-3.866,0;-6.134,-3.366,0;3.366,-3.5,0;2.366,-3.5,0;2.866,-4,0;3.866,-2,0;3.866,-3,0;4.366,-2.5,0;-4.634,-2.866,0;-4.634,-3.866,0;-3.634,-2.866,0;-3.634,-3.866,0;-2.634,-2.866,0;-2.634,-3.866,0;1.866,-3,0;1.866,-2,0;.866,-3,0;-1.634,-2.866,0;2.866,-2,0;-.433,-1.25,0;-.384,-2.067,0;

Duplicates DB02276_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.sdf

Formula	C₁₈H₂₆N₃O₈P
MW	443.39
InChIKey	HARXAJAHMRMERT-YFCKVDKNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.34
logP	3.7194
PSA	180.59
MR	112.72
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.08553
PM7_Total_Energy_ev	-5661.35735
PM7_Electronic_Energy_ev	-46901.86854
PM7_Dipole_Debye	8.95175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.638
PM7_LUMO_Energy_ev	3.526
PM7_COSMO_Area_square_ang	430.82
PM7_COSMO_Volue_cubic_ang	505.48
PM7_Electron_Affinity_ev	-3.526
PM7_Ionization_Energy_ev	1.638
PM7_Energy_Gap_ev	5.164
PM7_Global_Hardness_ev	2.582
PM7_Global_Softness_ev	0.3872966692486445
PM7_Chemical_Potential_ev	0.944
PM7_Electronigativity_ev	-0.944
PM7_Back_Donation_Energy_ev	-0.6455
PM7_Electrophilicity_ev	0.17256700232378003
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl]pentyl] phosphate
SMILES	c1cc(ccc1NC(=O)C(CC(C)C)NC(=O)C(CCCC)OP(=O)([O-])[O-])N(=O)=O
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)CC(C)C)OP(=O)(O)O
InChI	1/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/p-2/fC18H26N3O8P/h19-20H/q-2
InChI_3D	1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,3,4,15,18,5,6,16,17,7,8,19,20,21,23,24,22,25,26,27,28,29,30/E:(2,3)(7,8)(9,10)(24,25)(26,27,28)/F:m/E:m/CRV:21.5/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s9;s12;s13;;s7s15;s8s14;s10s11s15;s5s7;s8s16;s6;d21;d7;d8;d21;;;;s17;d26s27s28s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.634,-3.366,0;-5.634,-3.366,0;2.866,-3.5,0;3.866,-2.5,0;-4.634,-3.366,0;-3.634,-3.366,0;-2.634,-3.366,0;1.866,-2.5,0;.866,-2.5,0;-1.634,-3.366,0;2.866,-2.5,0;0,-1,0;-.134,-2.5,0;0,3.0104,0;-.866,3.5104,0;1.7321,-1,0;-.134,-4.2321,0;.866,3.5104,0;-1.634,-6.366,0;-2.634,-5.366,0;-.634,-5.366,0;-1.634,-4.366,0;-1.634,-5.366,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.634,-2.866,0;-5.634,-3.866,0;-6.134,-3.366,0;3.366,-3.5,0;2.366,-3.5,0;2.866,-4,0;3.866,-2,0;3.866,-3,0;4.366,-2.5,0;-4.634,-2.866,0;-4.634,-3.866,0;-3.634,-2.866,0;-3.634,-3.866,0;-2.634,-2.866,0;-2.634,-3.866,0;1.866,-3,0;1.866,-2,0;.866,-3,0;-1.634,-2.866,0;2.866,-2,0;-.433,-1.25,0;-.384,-2.067,0;
Duplicates	DB02276_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t1.sdf