CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06478_p7_t0 (5874)

Formula C₁₆H₂₂N₄O₅

MW 350.37

InChIKey HRHKSTOGXBBQCB-CVEWLBIVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -1.2355

PSA 131.01

MR 94.0762

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.38105

PM7_Total_Energy_ev -4464.9498

PM7_Electronic_Energy_ev -37570.5886

PM7_Dipole_Debye 5.63574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.237

PM7_LUMO_Energy_ev -8.177

PM7_COSMO_Area_square_ang 326.19

PM7_COSMO_Volue_cubic_ang 398.93

PM7_Electron_Affinity_ev 8.177

PM7_Ionization_Energy_ev 15.237

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -11.707

PM7_Electronigativity_ev 11.707

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 19.412726487252126

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-8-(carbamoyloxymethyl)-7-methoxy-5,12-dimethyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium

SMILES C12=C(C(=O)C(=C(C1=O)[NH3+])C)N3CC4C(C3(C2COC(=O)N)OC)[NH+]4C

Canonical_SMILES CO[C@@]12[C@H](COC(=O)N)C3=C(N1C[C@H]1[C@@H]2[N@@H+]1C)C(=O)C(=C(C3=O)[NH3+])C

InChI 1/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/p+2/fC16H22N4O5/h17,19H,18H2/q+2

InChI_3D 1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/p+2/t7-,8+,14+,16-,19-/m1/s1

AuxInfo 1/1/N:13,14,15,8,16,2,9,10,1,4,3,6,5,11,7,12,19,20,18,17,22,21,23,25,24/F:m/rA:47cCCCCCCCCCCCCCCCCNN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s1;s8;s10;s9s11;s2;;;s9;s3s8s12;s10s11s14;s4;s7;d5;d6;d7;s7s16;s12s15;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s18;s19;/rC:;-1.9563,.4158,0;-.309,.9511,0;-1.6473,-.5352,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-2.9344,.6237,0;3.1618,3.2092,0;-.5931,.333,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;-2.3164,-1.2784,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;3.6899,-.5718,0;.358,.642,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.0384,.1347,0;-2.8305,1.1128,0;-3.4235,.7277,0;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;-1.9448,-1.6129,0;-2.651,-1.65,0;5.1316,-2.2062,0;5.3116,-1.3591,0;3.2112,2.017,0;-2.688,-.9438,0;

Duplicates DB06478_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.sdf

Formula	C₁₆H₂₂N₄O₅
MW	350.37
InChIKey	HRHKSTOGXBBQCB-CVEWLBIVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-1.2355
PSA	131.01
MR	94.0762
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.38105
PM7_Total_Energy_ev	-4464.9498
PM7_Electronic_Energy_ev	-37570.5886
PM7_Dipole_Debye	5.63574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.237
PM7_LUMO_Energy_ev	-8.177
PM7_COSMO_Area_square_ang	326.19
PM7_COSMO_Volue_cubic_ang	398.93
PM7_Electron_Affinity_ev	8.177
PM7_Ionization_Energy_ev	15.237
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-11.707
PM7_Electronigativity_ev	11.707
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	19.412726487252126
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-8-(carbamoyloxymethyl)-7-methoxy-5,12-dimethyl-10,13-dioxo-2-aza-5-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium
SMILES	C12=C(C(=O)C(=C(C1=O)[NH3+])C)N3CC4C(C3(C2COC(=O)N)OC)[NH+]4C
Canonical_SMILES	CO[C@@]12[C@H](COC(=O)N)C3=C(N1C[C@H]1[C@@H]2[N@@H+]1C)C(=O)C(=C(C3=O)[NH3+])C
InChI	1/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/p+2/fC16H22N4O5/h17,19H,18H2/q+2
InChI_3D	1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/p+2/t7-,8+,14+,16-,19-/m1/s1
AuxInfo	1/1/N:13,14,15,8,16,2,9,10,1,4,3,6,5,11,7,12,19,20,18,17,22,21,23,25,24/F:m/rA:47cCCCCCCCCCCCCCCCCNN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s1;s8;s10;s9s11;s2;;;s9;s3s8s12;s10s11s14;s4;s7;d5;d6;d7;s7s16;s12s15;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;s18;s19;/rC:;-1.9563,.4158,0;-.309,.9511,0;-1.6473,-.5352,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-2.9344,.6237,0;3.1618,3.2092,0;-.5931,.333,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;-2.3164,-1.2784,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;3.6899,-.5718,0;.358,.642,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.0384,.1347,0;-2.8305,1.1128,0;-3.4235,.7277,0;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;-1.9448,-1.6129,0;-2.651,-1.65,0;5.1316,-2.2062,0;5.3116,-1.3591,0;3.2112,2.017,0;-2.688,-.9438,0;
Duplicates	DB06478_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p7_t0.sdf