CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02276_t0 (2539)

Formula C₁₈H₂₈N₃O₈P

MW 445.41

InChIKey HARXAJAHMRMERT-LTJNWZQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.06

logP 3.6108

PSA 184.43

MR 111.14

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.9267

PM7_Total_Energy_ev -5687.02511

PM7_Electronic_Energy_ev -45883.14713

PM7_Dipole_Debye 3.22729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 447.78

PM7_COSMO_Volue_cubic_ang 516.99

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.731

PM7_Electronigativity_ev 5.731

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.8649518710284774

OPENEYE_Name [(1~{S})-1-[[(1~{S})-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl]pentyl] dihydrogen 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)/f/h19-20,26-27H

InChI_3D 1S/C18H29N3O8P/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)(H,24,25)(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:9,10,11,12,13,14,1,2,3,4,15,18,5,6,16,17,7,8,19,20,21,23,24,22,25,27,28,26,29,30/E:(2,3)(7,8)(9,10)(24,25)(26,27)/CRV:21.5/rA:58cCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s9;s12;s13;;s7s15;s8s14;s10s11s15;s5s7;s8s16;s6;s21;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;s27;s28;/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;-.634,-5.366,0;-2.634,-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;-.384,-5.799,0;-2.884,-4.933,0;

Duplicates DB02276_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.sdf

Formula	C₁₈H₂₈N₃O₈P
MW	445.41
InChIKey	HARXAJAHMRMERT-LTJNWZQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.06
logP	3.6108
PSA	184.43
MR	111.14
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.9267
PM7_Total_Energy_ev	-5687.02511
PM7_Electronic_Energy_ev	-45883.14713
PM7_Dipole_Debye	3.22729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	447.78
PM7_COSMO_Volue_cubic_ang	516.99
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.731
PM7_Electronigativity_ev	5.731
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.8649518710284774
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl]pentyl] dihydrogen 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)/f/h19-20,26-27H
InChI_3D	1S/C18H29N3O8P/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)(H,24,25)(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:9,10,11,12,13,14,1,2,3,4,15,18,5,6,16,17,7,8,19,20,21,23,24,22,25,27,28,26,29,30/E:(2,3)(7,8)(9,10)(24,25)(26,27)/CRV:21.5/rA:58cCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s9;s12;s13;;s7s15;s8s14;s10s11s15;s5s7;s8s16;s6;s21;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;s27;s28;/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;-.634,-5.366,0;-2.634,-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;-.384,-5.799,0;-2.884,-4.933,0;
Duplicates	DB02276_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02276_t0.sdf