CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112184_p0 (13336)

Formula C₁₄H₂₅N₃O₃

MW 283.37

InChIKey HXGVFIWGGUQRIO-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.4248

PSA 95.66

MR 77.2009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.02507

PM7_Total_Energy_ev -3502.48213

PM7_Electronic_Energy_ev -26769.74901

PM7_Dipole_Debye 5.12554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 316.69

PM7_COSMO_Volue_cubic_ang 369.04

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.6788937435367113

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-[ethyl(propyl)amino]cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1N(CC)CCC)NC(=O)C)N)C(=O)O

Canonical_SMILES CCCN([C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)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)/f/h16,19H

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)/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:10,11,9,12,13,14,5,1,4,2,7,6,8,3,15,16,17,19,20,18/rA:45cCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.6108,-1.6257,0;-3.8789,2.725,0;-3.2707,-.6853,0;-3.2346,1.9602,0;-2.9305,.2551,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.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;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-4.081,-1.4556,0;-3.1406,-1.7957,0;-3.7809,-2.0958,0;-3.4965,3.0471,0;-4.2613,2.4028,0;-4.201,3.1074,0;-2.8005,-.8554,0;-3.7408,-.5152,0;-3.617,1.6381,0;-2.8522,2.2824,0;-2.4603,.085,0;-3.4007,.4251,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;

Duplicates CHEMBL112184_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.sdf

Formula	C₁₄H₂₅N₃O₃
MW	283.37
InChIKey	HXGVFIWGGUQRIO-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.4248
PSA	95.66
MR	77.2009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.02507
PM7_Total_Energy_ev	-3502.48213
PM7_Electronic_Energy_ev	-26769.74901
PM7_Dipole_Debye	5.12554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	316.69
PM7_COSMO_Volue_cubic_ang	369.04
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.6788937435367113
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-[ethyl(propyl)amino]cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1N(CC)CCC)NC(=O)C)N)C(=O)O
Canonical_SMILES	CCCN([C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)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)/f/h16,19H
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)/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:10,11,9,12,13,14,5,1,4,2,7,6,8,3,15,16,17,19,20,18/rA:45cCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.6108,-1.6257,0;-3.8789,2.725,0;-3.2707,-.6853,0;-3.2346,1.9602,0;-2.9305,.2551,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.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;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-4.081,-1.4556,0;-3.1406,-1.7957,0;-3.7809,-2.0958,0;-3.4965,3.0471,0;-4.2613,2.4028,0;-4.201,3.1074,0;-2.8005,-.8554,0;-3.7408,-.5152,0;-3.617,1.6381,0;-2.8522,2.2824,0;-2.4603,.085,0;-3.4007,.4251,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;
Duplicates	CHEMBL112184_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112184_p0.sdf