CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177801_p0 (94050)

Formula C₁₃H₂₂N₄O₇

MW 346.34

InChIKey QNRRHYPPQFELSF-UGBINLOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.75

logP -1.3399

PSA 189.72

MR 80.3839

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.94752

PM7_Total_Energy_ev -4704.39411

PM7_Electronic_Energy_ev -36243.6982

PM7_Dipole_Debye 9.46057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 346.98

PM7_COSMO_Volue_cubic_ang 399.14

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.408067981489643

OPENEYE_Name (2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-2,3-dihydroxy-1-methoxy-propyl]-4-guanidino-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1N=C(N)N)NC(=O)C)C(C(CO)O)OC)C(=O)O

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

InChI 1/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/f/h16,21H,14-15H2

InChI_3D 1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1

AuxInfo 1/1/N:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,18,21,24,20/E:(14,15)(21,22)/F:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,21,18,24,20/E:(14,15)/rA:46cCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;;s8;s11s12;d5s6;s5;s5;s4s7;d3;d4;s2s8;s3;s11;s13;s10s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.2333,.0331,0;.7807,-2.281,0;;.8675,.4975,0;.8675,1.5027,0;2.8903,-.9063,0;3.3492,2.4534,0;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;2.5912,.7997,0;-1.7379,3.0001,0;4.2182,.2057,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;.8799,4.4288,0;2.4108,2.7991,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.36,-1.0778,0;2.4206,-.7348,0;2.7189,-1.376,0;3.1763,1.9842,0;3.522,2.9225,0;3.8183,2.2805,0;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;2.7627,1.2694,0;-3.0333,1.7463,0;3.0024,6.0447,0;.795,4.9216,0;

Duplicates ChEBI177801_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.sdf

Formula	C₁₃H₂₂N₄O₇
MW	346.34
InChIKey	QNRRHYPPQFELSF-UGBINLOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.75
logP	-1.3399
PSA	189.72
MR	80.3839
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.94752
PM7_Total_Energy_ev	-4704.39411
PM7_Electronic_Energy_ev	-36243.6982
PM7_Dipole_Debye	9.46057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	346.98
PM7_COSMO_Volue_cubic_ang	399.14
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.408067981489643
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-2,3-dihydroxy-1-methoxy-propyl]-4-guanidino-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1N=C(N)N)NC(=O)C)C(C(CO)O)OC)C(=O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)OC)O
InChI	1/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/f/h16,21H,14-15H2
InChI_3D	1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1
AuxInfo	1/1/N:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,18,21,24,20/E:(14,15)(21,22)/F:9,10,1,11,4,6,13,2,7,12,8,3,5,15,16,17,14,22,19,23,21,18,24,20/E:(14,15)/rA:46cCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;;s8;s11s12;d5s6;s5;s5;s4s7;d3;d4;s2s8;s3;s11;s13;s10s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;3.2333,.0331,0;.7807,-2.281,0;;.8675,.4975,0;.8675,1.5027,0;2.8903,-.9063,0;3.3492,2.4534,0;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;2.5912,.7997,0;-1.7379,3.0001,0;4.2182,.2057,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;.8799,4.4288,0;2.4108,2.7991,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.36,-1.0778,0;2.4206,-.7348,0;2.7189,-1.376,0;3.1763,1.9842,0;3.522,2.9225,0;3.8183,2.2805,0;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;2.7627,1.2694,0;-3.0333,1.7463,0;3.0024,6.0447,0;.795,4.9216,0;
Duplicates	ChEBI177801_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177801_p0.sdf