CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112184_p7 (13337)

Formula C₁₄H₂₆N₃O₃

MW 284.38

InChIKey HXGVFIWGGUQRIO-UVIRUJBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

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 0.23

logP -1.4094

PSA 98.48

MR 79.7163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.89063

PM7_Total_Energy_ev -3507.54048

PM7_Electronic_Energy_ev -27288.3176

PM7_Dipole_Debye 22.31281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 316.54

PM7_COSMO_Volue_cubic_ang 370.81

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 6.89

PM7_Global_Hardness_ev 3.445

PM7_Global_Softness_ev 0.29027576197387517

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.86125

PM7_Electrophilicity_ev 7.889859071117562

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

SMILES C1=C(CC(C(C1[NH+](CC)CCC)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)CC

InChI 1/C14H25N3O3/c1-4-6-17(5-2)12-8-10(14(19)20)7-11(15)13(12)16-9(3)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/p+1/fC14H26N3O3/h15-17H/q+1

InChI_3D 1S/C14H25N3O3/c1-4-6-17(5-2)12-8-10(14(19)20)7-11(15)13(12)16-9(3)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/p+2/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,14,5,1,4,2,7,6,8,3,15,16,17,19,18,20/E:(19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12;s7;s4s8;s6s13s14;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s15;s17;/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;.1971,4.4647,0;-3.1171,4.1488,0;-4.5592,.8443,0;-2.9415,3.1644,0;-3.5748,1.0198,0;-2.7659,2.1799,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.5903,1.1954,0;-.866,-1.5,0;-1.4316,5.0539,0;.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;.1093,4.9569,0;.2849,3.9725,0;.6894,4.5525,0;-2.6248,4.2366,0;-3.6093,4.061,0;-3.2049,4.6411,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;-3.4337,3.0766,0;-2.4493,3.2521,0;-3.6626,1.5121,0;-3.487,.5276,0;-3.2581,2.0921,0;-2.2737,2.2677,0;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 CHEMBL112184_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.sdf

Formula	C₁₄H₂₆N₃O₃
MW	284.38
InChIKey	HXGVFIWGGUQRIO-UVIRUJBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
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	0.23
logP	-1.4094
PSA	98.48
MR	79.7163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.89063
PM7_Total_Energy_ev	-3507.54048
PM7_Electronic_Energy_ev	-27288.3176
PM7_Dipole_Debye	22.31281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	316.54
PM7_COSMO_Volue_cubic_ang	370.81
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	6.89
PM7_Global_Hardness_ev	3.445
PM7_Global_Softness_ev	0.29027576197387517
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.86125
PM7_Electrophilicity_ev	7.889859071117562
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-azaniumyl-3-[(~{S})-ethyl(propyl)ammonio]cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1[NH+](CC)CCC)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)CC
InChI	1/C14H25N3O3/c1-4-6-17(5-2)12-8-10(14(19)20)7-11(15)13(12)16-9(3)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/p+1/fC14H26N3O3/h15-17H/q+1
InChI_3D	1S/C14H25N3O3/c1-4-6-17(5-2)12-8-10(14(19)20)7-11(15)13(12)16-9(3)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/p+2/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,14,5,1,4,2,7,6,8,3,15,16,17,19,18,20/E:(19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12;s7;s4s8;s6s13s14;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s15;s17;/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;.1971,4.4647,0;-3.1171,4.1488,0;-4.5592,.8443,0;-2.9415,3.1644,0;-3.5748,1.0198,0;-2.7659,2.1799,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.5903,1.1954,0;-.866,-1.5,0;-1.4316,5.0539,0;.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;.1093,4.9569,0;.2849,3.9725,0;.6894,4.5525,0;-2.6248,4.2366,0;-3.6093,4.061,0;-3.2049,4.6411,0;-4.647,1.3365,0;-4.4714,.352,0;-5.0515,.7565,0;-3.4337,3.0766,0;-2.4493,3.2521,0;-3.6626,1.5121,0;-3.487,.5276,0;-3.2581,2.0921,0;-2.2737,2.2677,0;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	CHEMBL112184_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p7.sdf