CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32307_m1_s0_p0 (10228)

Formula C₁₂H₂₀N₄O₇

MW 332.31

InChIKey ARAIBEBZBOPLMB-MEMHXKMYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.47

logP -1.994

PSA 198.22

MR 75.6537

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.05812

PM7_Total_Energy_ev -4555.26418

PM7_Electronic_Energy_ev -33887.83782

PM7_Dipole_Debye 3.36782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 326.5

PM7_COSMO_Volue_cubic_ang 370.45

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 3.0859946281921475

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

SMILES C1=C(OC(C(C1NC(=N)N)NC(=O)C)C(C(CO)O)O)C(=O)O

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

InChI 1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/f/h13,15-16,21H,14H2

InChI_3D 1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

AuxInfo 1/1/N:9,1,10,4,6,12,2,7,11,8,3,5,13,14,15,16,21,18,23,22,17,20,19/E:(13,14)(21,22)/F:9,1,10,4,6,12,2,7,11,8,3,5,13,14,15,16,21,18,23,22,20,17,19/rA:43cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;s8;s10s11;w5;s5;s4s7;s5s6;d3;d4;s2s8;s3;s10;s11;s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;.2991,-1.706,0;;.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;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;.642,-.7667,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.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;-.8573,-2.3484,0;1.4337,-2.3863,0;.7697,-2.9424,0;2.0239,1.1399,0;1.1345,-.6803,0;-3.0333,1.7463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI32307_m1_s0_p0;ChEBI50663_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.sdf

Formula	C₁₂H₂₀N₄O₇
MW	332.31
InChIKey	ARAIBEBZBOPLMB-MEMHXKMYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.47
logP	-1.994
PSA	198.22
MR	75.6537
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.05812
PM7_Total_Energy_ev	-4555.26418
PM7_Electronic_Energy_ev	-33887.83782
PM7_Dipole_Debye	3.36782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	326.5
PM7_COSMO_Volue_cubic_ang	370.45
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	3.0859946281921475
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-acetamido-4-guanidino-2-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1NC(=N)N)NC(=O)C)C(C(CO)O)O)C(=O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O
InChI	1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/f/h13,15-16,21H,14H2
InChI_3D	1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:9,1,10,4,6,12,2,7,11,8,3,5,13,14,15,16,21,18,23,22,17,20,19/E:(13,14)(21,22)/F:9,1,10,4,6,12,2,7,11,8,3,5,13,14,15,16,21,18,23,22,20,17,19/rA:43cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s1;s6;s7;s4;;s8;s10s11;w5;s5;s4s7;s5s6;d3;d4;s2s8;s3;s10;s11;s12;s1;s6;s7;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.4945,-.0965,0;.2991,-1.706,0;;.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;-.6859,-1.8787,0;.9412,-2.4727,0;1.8525,.6702,0;.642,-.7667,0;-1.7379,3.0001,0;2.1516,-1.0358,0;0,2.0104,0;-2.5995,1.4976,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.3001,.2469,0;-.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;-.8573,-2.3484,0;1.4337,-2.3863,0;.7697,-2.9424,0;2.0239,1.1399,0;1.1345,-.6803,0;-3.0333,1.7463,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI32307_m1_s0_p0;ChEBI50663_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32307_m1_s0_p0.sdf