CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06478_p0_t0 (5873)

Formula C₁₆H₂₀N₄O₅

MW 348.36

InChIKey HRHKSTOGXBBQCB-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.13

logP -0.0326

PSA 127.96

MR 91.8558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.21221

PM7_Total_Energy_ev -4454.14069

PM7_Electronic_Energy_ev -36036.03911

PM7_Dipole_Debye 1.8609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 334.26

PM7_COSMO_Volue_cubic_ang 396.57

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.4699587495005995

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

SMILES C12=C(C(=O)C(=C(C1=O)N)C)N3CC4C(C3(C2COC(=O)N)OC)N4C

Canonical_SMILES CO[C@@]12[C@@H]3[C@@H](N3C)CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N

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)/f/h18H2

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)/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:45cCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;3.7382,2.591,0;-.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;3.5837,3.0665,0;3.8927,2.1155,0;4.2137,2.7455,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;-2.1619,-1.7539,0;-2.8055,-1.1744,0;5.1316,-2.2062,0;5.3116,-1.3591,0;

Duplicates DB06478_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.sdf

Formula	C₁₆H₂₀N₄O₅
MW	348.36
InChIKey	HRHKSTOGXBBQCB-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.13
logP	-0.0326
PSA	127.96
MR	91.8558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.21221
PM7_Total_Energy_ev	-4454.14069
PM7_Electronic_Energy_ev	-36036.03911
PM7_Dipole_Debye	1.8609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	334.26
PM7_COSMO_Volue_cubic_ang	396.57
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.4699587495005995
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES	C12=C(C(=O)C(=C(C1=O)N)C)N3CC4C(C3(C2COC(=O)N)OC)N4C
Canonical_SMILES	CO[C@@]12[C@@H]3[C@@H](N3C)CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N
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)/f/h18H2
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)/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:45cCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/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;/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;3.7382,2.591,0;-.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;3.5837,3.0665,0;3.8927,2.1155,0;4.2137,2.7455,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;-2.1619,-1.7539,0;-2.8055,-1.1744,0;5.1316,-2.2062,0;5.3116,-1.3591,0;
Duplicates	DB06478_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06478_p0_t0.sdf