CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03420_p0 (3699)

Formula C₁₂H₂₂N₄O₇

MW 334.33

InChIKey DAAUVSVERFXBSX-QJUMGVLENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.42

logP -2.1192

PSA 200.72

MR 76.1277

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.51576

PM7_Total_Energy_ev -4583.2182

PM7_Electronic_Energy_ev -34892.72497

PM7_Dipole_Debye 8.27263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 326.28

PM7_COSMO_Volue_cubic_ang 378.78

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 9.992

PM7_Global_Hardness_ev 4.996

PM7_Global_Softness_ev 0.200160128102482

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.249

PM7_Electrophilicity_ev 1.9243619895916733

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-guanidino-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1CC(C(C(O1)C(C(CO)O)O)NC(=O)C)N=C(N)N)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O

InChI 1/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/f/h15,21H,13-14H2

InChI_3D 1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1

AuxInfo 1/1/N:9,4,10,2,6,12,5,7,11,8,1,3,14,15,16,13,21,18,23,22,17,20,19/E:(13,14)(21,22)/F:9,4,10,2,6,12,5,7,11,8,1,3,14,15,16,13,21,18,23,22,20,17,19/E:(13,14)/rA:45cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s2;;s8;s10s11;d3s6;s3;s3;s2s7;d1;d2;s5s8;s1;s10;s11;s12;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.1236,-1.3417,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;0,2.0104,0;-2.1987,2.6108,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;-.5253,-2.0704,0;-.3758,-2.9234,0;1.2512,-3.5174,0;1.9152,-2.9613,0;2.0239,1.1399,0;-2.3716,3.08,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates DB03420_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.sdf

Formula	C₁₂H₂₂N₄O₇
MW	334.33
InChIKey	DAAUVSVERFXBSX-QJUMGVLENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.42
logP	-2.1192
PSA	200.72
MR	76.1277
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.51576
PM7_Total_Energy_ev	-4583.2182
PM7_Electronic_Energy_ev	-34892.72497
PM7_Dipole_Debye	8.27263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	326.28
PM7_COSMO_Volue_cubic_ang	378.78
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	9.992
PM7_Global_Hardness_ev	4.996
PM7_Global_Softness_ev	0.200160128102482
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.249
PM7_Electrophilicity_ev	1.9243619895916733
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-guanidino-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1CC(C(C(O1)C(C(CO)O)O)NC(=O)C)N=C(N)N)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O
InChI	1/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/f/h15,21H,13-14H2
InChI_3D	1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:9,4,10,2,6,12,5,7,11,8,1,3,14,15,16,13,21,18,23,22,17,20,19/E:(13,14)(21,22)/F:9,4,10,2,6,12,5,7,11,8,1,3,14,15,16,13,21,18,23,22,20,17,19/E:(13,14)/rA:45cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s2;;s8;s10s11;d3s6;s3;s3;s2s7;d1;d2;s5s8;s1;s10;s11;s12;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s20;s21;s22;s23;/rC:-1.2132,2.441,0;2.4945,-.0965,0;.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.1236,-1.3417,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;0,2.0104,0;-2.1987,2.6108,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;-.5253,-2.0704,0;-.3758,-2.9234,0;1.2512,-3.5174,0;1.9152,-2.9613,0;2.0239,1.1399,0;-2.3716,3.08,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	DB03420_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03420_p0.sdf