CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111857_p7 (12948)

Formula C₁₂H₂₂N₃O₃

MW 256.32

InChIKey FNCJWVGYTHJBEJ-AKVXVROJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -1.7508

PSA 110.65

MR 70.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.80262

PM7_Total_Energy_ev -3207.63729

PM7_Electronic_Energy_ev -22460.72574

PM7_Dipole_Debye 22.31414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.945

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 296.38

PM7_COSMO_Volue_cubic_ang 323.33

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 10.945

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -7.4975

PM7_Electronigativity_ev 7.4975

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 8.152647751994198

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-(propylammonio)cyclohexene-1-carboxylate

SMILES C1=C(CC(C(C1[NH2+]CCC)NC(=O)C)[NH3+])C(=O)[O-]

Canonical_SMILES CCC[NH2+][C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O

InChI 1/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/p+1/fC12H22N3O3/h13-15H/q+1

InChI_3D 1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/p+2/t9-,10+,11+/m0/s1

AuxInfo 1/1/N:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,16,18/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;s10;s11;s7;s4s8;s6s12;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s13;s15;/rC:-.8675,.4975,0;;0,-1,0;-.7873,4.2891,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4316,5.0539,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.5903,1.1954,0;-.866,-1.5,0;.1971,4.4647,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.814,4.7318,0;-1.7538,5.4363,0;-1.0492,5.3761,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.0359,.5809,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;-2.5025,.7032,0;1.6454,3.614,0;-2.6781,1.6877,0;

Duplicates CHEMBL111857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.sdf

Formula	C₁₂H₂₂N₃O₃
MW	256.32
InChIKey	FNCJWVGYTHJBEJ-AKVXVROJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-1.7508
PSA	110.65
MR	70.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.80262
PM7_Total_Energy_ev	-3207.63729
PM7_Electronic_Energy_ev	-22460.72574
PM7_Dipole_Debye	22.31414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.945
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	296.38
PM7_COSMO_Volue_cubic_ang	323.33
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	10.945
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-7.4975
PM7_Electronigativity_ev	7.4975
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	8.152647751994198
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-(propylammonio)cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1[NH2+]CCC)NC(=O)C)[NH3+])C(=O)[O-]
Canonical_SMILES	CCC[NH2+][C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O
InChI	1/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/p+1/fC12H22N3O3/h13-15H/q+1
InChI_3D	1S/C12H21N3O3/c1-3-4-14-10-6-8(12(17)18)5-9(13)11(10)15-7(2)16/h6,9-11,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)/p+2/t9-,10+,11+/m0/s1
AuxInfo	1/1/N:10,9,11,12,5,1,4,2,7,6,8,3,13,15,14,17,16,18/E:(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;s10;s11;s7;s4s8;s6s12;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s13;s15;/rC:-.8675,.4975,0;;0,-1,0;-.7873,4.2891,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4316,5.0539,0;-5.5437,.6687,0;-4.5592,.8443,0;-3.5748,1.0198,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.5903,1.1954,0;-.866,-1.5,0;.1971,4.4647,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.814,4.7318,0;-1.7538,5.4363,0;-1.0492,5.3761,0;-5.4559,.1764,0;-5.6315,1.1609,0;-6.0359,.5809,0;-4.647,1.3365,0;-4.4714,.352,0;-3.6626,1.5121,0;-3.487,.5276,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;-2.5025,.7032,0;1.6454,3.614,0;-2.6781,1.6877,0;
Duplicates	CHEMBL111857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111857_p7.sdf