CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112356_p7 (13536)

Formula C₁₅H₂₈N₃O₃

MW 298.4

InChIKey SXSWDQYDUTZALK-LUDJZYEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP -1.0209

PSA 98.48

MR 84.5233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.74426

PM7_Total_Energy_ev -3657.34789

PM7_Electronic_Energy_ev -29513.38246

PM7_Dipole_Debye 21.68158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 324.48

PM7_COSMO_Volue_cubic_ang 391.73

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 6.862

PM7_Global_Hardness_ev 3.431

PM7_Global_Softness_ev 0.29146021568055963

PM7_Chemical_Potential_ev -7.357

PM7_Electronigativity_ev 7.357

PM7_Back_Donation_Energy_ev -0.85775

PM7_Electrophilicity_ev 7.887707519673564

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-[(~{R})-1-ethylpropyl(methyl)ammonio]cyclohexene-1-carboxylate

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

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

InChI 1/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/p+1/fC15H28N3O3/h16-18H/q+1

InChI_3D 1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/p+2/t12-,13+,14+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,19,21/E:(1,2)(5,6)(20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s13s14;s7;s4s8;s6s12s15;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s16;s18;/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;-3.2236,-.9491,0;-5.5437,.6687,0;-2.7659,2.1799,0;-3.3992,.0354,0;-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;-3.7158,-1.0369,0;-2.7314,-.8613,0;-3.1358,-1.4413,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-3.2581,2.0921,0;-3.8914,-.0524,0;-2.907,.1232,0;-4.4714,.352,0;-4.647,1.3365,0;-3.6626,1.5121,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;-2.5025,.7032,0;

Duplicates CHEMBL112356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.sdf

Formula	C₁₅H₂₈N₃O₃
MW	298.4
InChIKey	SXSWDQYDUTZALK-LUDJZYEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	-1.0209
PSA	98.48
MR	84.5233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.74426
PM7_Total_Energy_ev	-3657.34789
PM7_Electronic_Energy_ev	-29513.38246
PM7_Dipole_Debye	21.68158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	324.48
PM7_COSMO_Volue_cubic_ang	391.73
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	6.862
PM7_Global_Hardness_ev	3.431
PM7_Global_Softness_ev	0.29146021568055963
PM7_Chemical_Potential_ev	-7.357
PM7_Electronigativity_ev	7.357
PM7_Back_Donation_Energy_ev	-0.85775
PM7_Electrophilicity_ev	7.887707519673564
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-[(~{R})-1-ethylpropyl(methyl)ammonio]cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1[NH+](C)C(CC)CC)NC(=O)C)[NH3+])C(=O)[O-]
Canonical_SMILES	CCC([N@H+]([C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)C)CC
InChI	1/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/p+1/fC15H28N3O3/h16-18H/q+1
InChI_3D	1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/p+2/t12-,13+,14+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,19,21/E:(1,2)(5,6)(20,21)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s13s14;s7;s4s8;s6s12s15;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s16;s18;/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;-3.2236,-.9491,0;-5.5437,.6687,0;-2.7659,2.1799,0;-3.3992,.0354,0;-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;-3.7158,-1.0369,0;-2.7314,-.8613,0;-3.1358,-1.4413,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-2.2737,2.2677,0;-2.8537,2.6721,0;-3.2581,2.0921,0;-3.8914,-.0524,0;-2.907,.1232,0;-4.4714,.352,0;-4.647,1.3365,0;-3.6626,1.5121,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;-2.5025,.7032,0;
Duplicates	CHEMBL112356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p7.sdf